sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate

C27H22FN2NaO4 — CID 142695222

IUPACsodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate
SMILESCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)[O-])c1)c1cccc(Oc2ccccc2)c1.[Na+]
InChIInChI=1S/C27H23FN2O4.Na/c1-33-29-26(20-6-5-9-24(15-20)34-23-7-3-2-4-8-23)18-30-16-21(25(17-30)27(31)32)14-19-10-12-22(28)13-11-19;/h2-13,15-17H,14,18H2,1H3,(H,31,32);/q;+1/p-1/b29-26+;
InChIKeyBDQKPIWDECWTFU-XWNIEBHWSA-M
MW480.47 g/mol
LogP1.43
Rot. Bonds9

About sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate

sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate (PubChem CID 142695222) has the molecular formula C27H22FN2NaO4 and a molecular weight of 480.47 g/mol. Its IUPAC name is sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namesodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate
PubChem CID142695222
Molecular FormulaC27H22FN2NaO4
Molecular Weight480.47 g/mol
Exact Mass480.15
IUPAC Namesodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate
SMILESCO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)[O-])c1)c1cccc(Oc2ccccc2)c1.[Na+]
InChIInChI=1S/C27H23FN2O4.Na/c1-33-29-26(20-6-5-9-24(15-20)34-23-7-3-2-4-8-23)18-30-16-21(25(17-30)27(31)32)14-19-10-12-22(28)13-11-19;/h2-13,15-17H,14,18H2,1H3,(H,31,32);/q;+1/p-1/b29-26+;
InChIKeyBDQKPIWDECWTFU-XWNIEBHWSA-M
XLogP1.43
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2Z)-2-ethoxyimino-2-(3-pyridin-2-yloxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 142695180
2-bromo-N-methoxy-1-(3-phenoxyphenyl)ethanimine
CID 87812948
1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-4-methoxyindole-3-carboxylic acid
CID 87818322
1-[(2Z)-2-ethoxyimino-2-(3-phenoxyphenyl)ethyl]-5-methoxyindole-3-carboxylic acid
CID 87816610
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
methyl (2E)-2-hydroxyimino-2-(3-phenoxyphenyl)acetate
CID 22344585
(Z)-N-methoxy-1-(3-methoxyphenyl)propan-1-imine
CID 20642400
[3-[(4-fluorophenyl)methyl]-4-methoxyphenyl] benzenecarboperoxoate
CID 143339875
3-(4-fluorophenoxy)-N-propan-2-ylbenzamide
CID 12941904
methyl 4-(2-fluorophenoxy)-1-[3-(4-fluorophenoxy)benzoyl]pyrrolidine-2-carboxylate
CID 90620215
sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate
CID 142688168
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate?
The IUPAC name of sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate (CID 142695222) is sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate?
The canonical SMILES for sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate is CO/N=C(\Cn1cc(Cc2ccc(F)cc2)c(C(=O)[O-])c1)c1cccc(Oc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate?
The InChIKey is BDQKPIWDECWTFU-XWNIEBHWSA-M. The full InChI is InChI=1S/C27H23FN2O4.Na/c1-33-29-26(20-6-5-9-24(15-20)34-23-7-3-2-4-8-23)18-30-16-21(25(17-30)27(31)32)14-19-10-12-22(28)13-11-19;/h2-13,15-17H,14,18H2,1H3,(H,31,32);/q;+1/p-1/b29-26+;.
What are the key properties of sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate?
sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate has a molecular weight of 480.47 g/mol, XLogP of 1.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(4-fluorophenyl)methyl]-1-[(2Z)-2-methoxyimino-2-(3-phenoxyphenyl)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 142695222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).