3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

C25H20N2O5 — CID 94842961

IUPAC3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N2O5/c1-31-23-14-17(12-20(15-26)24(28)27-21-8-3-2-4-9-21)10-11-22(23)32-16-18-6-5-7-19(13-18)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b20-12-
InChIKeyBAAQORNHBIMQCH-NDENLUEZSA-N
MW428.44 g/mol
LogP4.52
Rot. Bonds8

About 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 94842961) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID94842961
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Name3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H20N2O5/c1-31-23-14-17(12-20(15-26)24(28)27-21-8-3-2-4-9-21)10-11-22(23)32-16-18-6-5-7-19(13-18)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b20-12-
InChIKeyBAAQORNHBIMQCH-NDENLUEZSA-N
XLogP4.52
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 94842961) is 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is BAAQORNHBIMQCH-NDENLUEZSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-23-14-17(12-20(15-26)24(28)27-21-8-3-2-4-9-21)10-11-22(23)32-16-18-6-5-7-19(13-18)25(29)30/h2-14H,16H2,1H3,(H,27,28)(H,29,30)/b20-12-.
What are the key properties of 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 94842961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).