3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid

C27H26N2O5 — CID 87111511

IUPAC3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(C)c2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O5/c1-19-14-24(12-13-25(19)22(16-28)15-27(30)31)33-17-20-8-10-23(11-9-20)34-18-26(29-32-2)21-6-4-3-5-7-21/h3-14,22H,15,17-18H2,1-2H3,(H,30,31)/b29-26+
InChIKeyJVEZZTXOTWHQRG-PBBVDAKRSA-N
MW458.51 g/mol
LogP5.09
Rot. Bonds11

About 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid

3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid (PubChem CID 87111511) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
PubChem CID87111511
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(C)c2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O5/c1-19-14-24(12-13-25(19)22(16-28)15-27(30)31)33-17-20-8-10-23(11-9-20)34-18-26(29-32-2)21-6-4-3-5-7-21/h3-14,22H,15,17-18H2,1-2H3,(H,30,31)/b29-26+
InChIKeyJVEZZTXOTWHQRG-PBBVDAKRSA-N
XLogP5.09
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid (CID 87111511) is 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid is CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)c(C)c2)cc1)c1ccccc1.
What is the InChIKey of 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?
The InChIKey is JVEZZTXOTWHQRG-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-19-14-24(12-13-25(19)22(16-28)15-27(30)31)33-17-20-8-10-23(11-9-20)34-18-26(29-32-2)21-6-4-3-5-7-21/h3-14,22H,15,17-18H2,1-2H3,(H,30,31)/b29-26+.
What are the key properties of 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid?
3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 87111511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).