ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate

C29H28N2O5 — CID 123200814

IUPACethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(OCc2ccc(OCC(=NOC)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C29H28N2O5/c1-3-34-29(32)27-16-26(27)22-10-14-25(15-11-22)35-18-21-6-12-24(13-7-21)36-19-28(31-33-2)23-8-4-20(17-30)5-9-23/h4-15,26-27H,3,16,18-19H2,1-2H3
InChIKeyLZHYKWHIAAXTRR-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.23
Rot. Bonds11

About ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate

ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 123200814) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID123200814
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Nameethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(OCc2ccc(OCC(=NOC)c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C29H28N2O5/c1-3-34-29(32)27-16-26(27)22-10-14-25(15-11-22)35-18-21-6-12-24(13-7-21)36-19-28(31-33-2)23-8-4-20(17-30)5-9-23/h4-15,26-27H,3,16,18-19H2,1-2H3
InChIKeyLZHYKWHIAAXTRR-UHFFFAOYSA-N
XLogP5.23
TPSA90.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
methyl (2E)-2-[2-[[3-[(4-ethenylphenyl)methoxy]phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 137640646
Methyl 2-[2-[[[1-ethoxyimino-1-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 53904783
Methyl 2-methoxyimino-2-[2-[[[1-methoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]acetate
CID 54549485
3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640073
3-cyano-3-[4-[[4-[(2Z)-2-(3-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640141
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 56640206
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640207
3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640352
3-cyano-3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640579
3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640714

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (CID 123200814) is ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(OCc2ccc(OCC(=NOC)c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is LZHYKWHIAAXTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-3-34-29(32)27-16-26(27)22-10-14-25(15-11-22)35-18-21-6-12-24(13-7-21)36-19-28(31-33-2)23-8-4-20(17-30)5-9-23/h4-15,26-27H,3,16,18-19H2,1-2H3.
What are the key properties of ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123200814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).