3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid

C31H29NO5 — CID 56639772

IUPAC3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(CC(=O)O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H29NO5/c1-35-32-30(26-10-6-3-7-11-26)22-37-27-16-12-23(13-17-27)21-36-28-18-14-25(15-19-28)29(20-31(33)34)24-8-4-2-5-9-24/h2-19,29H,20-22H2,1H3,(H,33,34)/b32-30+
InChIKeyRKAYQZATAAXLSZ-NHQGMKOOSA-N
MW495.58 g/mol
LogP6.30
Rot. Bonds12

About 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid

3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid (PubChem CID 56639772) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
PubChem CID56639772
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Name3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(CC(=O)O)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H29NO5/c1-35-32-30(26-10-6-3-7-11-26)22-37-27-16-12-23(13-17-27)21-36-28-18-14-25(15-19-28)29(20-31(33)34)24-8-4-2-5-9-24/h2-19,29H,20-22H2,1H3,(H,33,34)/b32-30+
InChIKeyRKAYQZATAAXLSZ-NHQGMKOOSA-N
XLogP6.30
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123869827
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 86695752
3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 87111511
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
ethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 123759809
2-[4-[[4-[[(Z)-N-methoxy-C-phenylcarbonimidoyl]oxymethyl]phenyl]methoxy]phenoxy]acetic acid
CID 56639844

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid (CID 56639772) is 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid is CO/N=C(\COc1ccc(COc2ccc(C(CC(=O)O)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid?
The InChIKey is RKAYQZATAAXLSZ-NHQGMKOOSA-N. The full InChI is InChI=1S/C31H29NO5/c1-35-32-30(26-10-6-3-7-11-26)22-37-27-16-12-23(13-17-27)21-36-28-18-14-25(15-19-28)29(20-31(33)34)24-8-4-2-5-9-24/h2-19,29H,20-22H2,1H3,(H,33,34)/b32-30+.
What are the key properties of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid?
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid has a molecular weight of 495.58 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 56639772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).