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

C26H27NO5 — CID 88581379

IUPAC3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C)CC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO5/c1-19(16-26(28)29)21-10-14-24(15-11-21)31-17-20-8-12-23(13-9-20)32-18-25(27-30-2)22-6-4-3-5-7-22/h3-15,19H,16-18H2,1-2H3,(H,28,29)/b27-25+
InChIKeyJLSRCXCYAPHIGR-IMVLJIQESA-N
MW433.50 g/mol
LogP5.27
Rot. Bonds11

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

3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid (PubChem CID 88581379) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
PubChem CID88581379
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C)CC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO5/c1-19(16-26(28)29)21-10-14-24(15-11-21)31-17-20-8-12-23(13-9-20)32-18-25(27-30-2)22-6-4-3-5-7-22/h3-15,19H,16-18H2,1-2H3,(H,28,29)/b27-25+
InChIKeyJLSRCXCYAPHIGR-IMVLJIQESA-N
XLogP5.27
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.27
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'}

Analyze 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid with MolForge

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Related Compounds

3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
(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
2-[4-[[4-[[(Z)-N-methoxy-C-phenylcarbonimidoyl]oxymethyl]phenyl]methoxy]phenoxy]acetic acid
CID 56639844
ethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 123759809

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid (CID 88581379) is 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid is CO/N=C(\COc1ccc(COc2ccc(C(C)CC(=O)O)cc2)cc1)c1ccccc1.
What is the InChIKey of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is JLSRCXCYAPHIGR-IMVLJIQESA-N. The full InChI is InChI=1S/C26H27NO5/c1-19(16-26(28)29)21-10-14-24(15-11-21)31-17-20-8-12-23(13-9-20)32-18-25(27-30-2)22-6-4-3-5-7-22/h3-15,19H,16-18H2,1-2H3,(H,28,29)/b27-25+.
What are the key properties of 3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid?
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 433.50 g/mol, XLogP of 5.27, 11 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]butanoic acid is sourced from PubChem (CID 88581379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).