sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate

C156H138FN12NaO30 — CID 172921668

IUPACsodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCO/N=C(\COc1ccc(COc2ccc(/C(C#N)=C/C(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(F)c2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.N#CC(CC(=O)O)c1ccc(OCc2ccc(OC/C(=N\O)c3ccccc3)cc2)cc1.[C-]#[N+]c1ccc(/C(COc2ccc(COc3ccc(C4CC4C(=O)[O-])cc3)cc2)=N/OC)cc1.[Na+]
InChIInChI=1S/C27H24N2O5.C26H23FN2O5.2C26H24N2O5.C26H22N2O5.C25H22N2O5.Na/c1-28-21-9-5-20(6-10-21)26(29-32-2)17-34-22-11-3-18(4-12-22)16-33-23-13-7-19(8-14-23)24-15-25(24)27(30)31;1-32-29-25(19-5-3-2-4-6-19)17-34-21-9-7-18(8-10-21)16-33-22-11-12-23(24(27)14-22)20(15-28)13-26(30)31;3*1-31-28-25(21-5-3-2-4-6-21)18-33-23-11-7-19(8-12-23)17-32-24-13-9-20(10-14-24)22(16-27)15-26(29)30;26-15-21(14-25(28)29)19-8-12-23(13-9-19)31-16-18-6-10-22(11-7-18)32-17-24(27-30)20-4-2-1-3-5-20;/h3-14,24-25H,15-17H2,2H3,(H,30,31);2-12,14,20H,13,16-17H2,1H3,(H,30,31);2*2-14,22H,15,17-18H2,1H3,(H,29,30);2-15H,17-18H2,1H3,(H,29,30);1-13,21,30H,14,16-17H2,(H,28,29);/q;;;;;;+1/p-1/b29-26+;29-25+;2*28-25+;22-15+,28-25+;27-24+;
InChIKeyUHXVXEZSFBPSSV-FSXKQXJOSA-M
MW2702.86 g/mol
LogP24.86
Rot. Bonds63

About sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate

sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 172921668) has the molecular formula C156H138FN12NaO30 and a molecular weight of 2702.86 g/mol. Its IUPAC name is sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namesodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID172921668
Molecular FormulaC156H138FN12NaO30
Molecular Weight2702.86 g/mol
Exact Mass2700.95
IUPAC Namesodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCO/N=C(\COc1ccc(COc2ccc(/C(C#N)=C/C(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(F)c2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.N#CC(CC(=O)O)c1ccc(OCc2ccc(OC/C(=N\O)c3ccccc3)cc2)cc1.[C-]#[N+]c1ccc(/C(COc2ccc(COc3ccc(C4CC4C(=O)[O-])cc3)cc2)=N/OC)cc1.[Na+]
InChIInChI=1S/C27H24N2O5.C26H23FN2O5.2C26H24N2O5.C26H22N2O5.C25H22N2O5.Na/c1-28-21-9-5-20(6-10-21)26(29-32-2)17-34-22-11-3-18(4-12-22)16-33-23-13-7-19(8-14-23)24-15-25(24)27(30)31;1-32-29-25(19-5-3-2-4-6-19)17-34-21-9-7-18(8-10-21)16-33-22-11-12-23(24(27)14-22)20(15-28)13-26(30)31;3*1-31-28-25(21-5-3-2-4-6-21)18-33-23-11-7-19(8-12-23)17-32-24-13-9-20(10-14-24)22(16-27)15-26(29)30;26-15-21(14-25(28)29)19-8-12-23(13-9-19)31-16-18-6-10-22(11-7-18)32-17-24(27-30)20-4-2-1-3-5-20;/h3-14,24-25H,15-17H2,2H3,(H,30,31);2-12,14,20H,13,16-17H2,1H3,(H,30,31);2*2-14,22H,15,17-18H2,1H3,(H,29,30);2-15H,17-18H2,1H3,(H,29,30);1-13,21,30H,14,16-17H2,(H,28,29);/q;;;;;;+1/p-1/b29-26+;29-25+;2*28-25+;22-15+,28-25+;27-24+;
InChIKeyUHXVXEZSFBPSSV-FSXKQXJOSA-M
XLogP24.86
TPSA601.24 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds63
Heavy Atoms200
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002702.86
LogP ≤ 524.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_E(1)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (CID 172921668) is sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate is CO/N=C(\COc1ccc(COc2ccc(/C(C#N)=C/C(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(F)c2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccccc1.N#CC(CC(=O)O)c1ccc(OCc2ccc(OC/C(=N\O)c3ccccc3)cc2)cc1.[C-]#[N+]c1ccc(/C(COc2ccc(COc3ccc(C4CC4C(=O)[O-])cc3)cc2)=N/OC)cc1.[Na+].
What is the InChIKey of sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is UHXVXEZSFBPSSV-FSXKQXJOSA-M. The full InChI is InChI=1S/C27H24N2O5.C26H23FN2O5.2C26H24N2O5.C26H22N2O5.C25H22N2O5.Na/c1-28-21-9-5-20(6-10-21)26(29-32-2)17-34-22-11-3-18(4-12-22)16-33-23-13-7-19(8-14-23)24-15-25(24)27(30)31;1-32-29-25(19-5-3-2-4-6-19)17-34-21-9-7-18(8-10-21)16-33-22-11-12-23(24(27)14-22)20(15-28)13-26(30)31;3*1-31-28-25(21-5-3-2-4-6-21)18-33-23-11-7-19(8-12-23)17-32-24-13-9-20(10-14-24)22(16-27)15-26(29)30;26-15-21(14-25(28)29)19-8-12-23(13-9-19)31-16-18-6-10-22(11-7-18)32-17-24(27-30)20-4-2-1-3-5-20;/h3-14,24-25H,15-17H2,2H3,(H,30,31);2-12,14,20H,13,16-17H2,1H3,(H,30,31);2*2-14,22H,15,17-18H2,1H3,(H,29,30);2-15H,17-18H2,1H3,(H,29,30);1-13,21,30H,14,16-17H2,(H,28,29);/q;;;;;;+1/p-1/b29-26+;29-25+;2*28-25+;22-15+,28-25+;27-24+;.
What are the key properties of sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 2702.86 g/mol, XLogP of 24.86, 63 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;3-cyano-3-[4-[[4-[(2Z)-2-hydroxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid;bis(3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid);(Z)-3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoic acid;2-[4-[[4-[(2Z)-2-(4-isocyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 172921668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).