4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid

C27H24N2O5 — CID 5130129

IUPAC4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O5/c1-3-33-25-15-20(14-22(16-28)26(30)29-23-11-4-18(2)5-12-23)8-13-24(25)34-17-19-6-9-21(10-7-19)27(31)32/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDIBJRNKXEFNFNC-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.22
Rot. Bonds9

About 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid

4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 5130129) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
PubChem CID5130129
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N2O5/c1-3-33-25-15-20(14-22(16-28)26(30)29-23-11-4-18(2)5-12-23)8-13-24(25)34-17-19-6-9-21(10-7-19)27(31)32/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDIBJRNKXEFNFNC-UHFFFAOYSA-N
XLogP5.22
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.22
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 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17263324
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
(E)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 17276055
4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126078406
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 5130129) is 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is DIBJRNKXEFNFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-33-25-15-20(14-22(16-28)26(30)29-23-11-4-18(2)5-12-23)8-13-24(25)34-17-19-6-9-21(10-7-19)27(31)32/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 5130129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).