4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid

C27H24N2O6 — CID 126193319

IUPAC4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24N2O6/c1-3-34-23-13-11-22(12-14-23)29-26(30)21(16-28)15-20-5-4-6-24(33-2)25(20)35-17-18-7-9-19(10-8-18)27(31)32/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)/b21-15-
InChIKeyLPIHRQZCBGERCM-QNGOZBTKSA-N
MW472.50 g/mol
LogP4.92
Rot. Bonds10

About 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126193319) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126193319
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H24N2O6/c1-3-34-23-13-11-22(12-14-23)29-26(30)21(16-28)15-20-5-4-6-24(33-2)25(20)35-17-18-7-9-19(10-8-18)27(31)32/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)/b21-15-
InChIKeyLPIHRQZCBGERCM-QNGOZBTKSA-N
XLogP4.92
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 19183626
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(Z)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2372213
4-[[2-[(E)-[(4-ethoxyphenyl)carbamoylhydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193597
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126077703
(E)-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 6113269
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(2S)-2-[2-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126235809

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126193319) is 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOc1ccc(NC(=O)/C(C#N)=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is LPIHRQZCBGERCM-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-3-34-23-13-11-22(12-14-23)29-26(30)21(16-28)15-20-5-4-6-24(33-2)25(20)35-17-18-7-9-19(10-8-18)27(31)32/h4-15H,3,17H2,1-2H3,(H,29,30)(H,31,32)/b21-15-.
What are the key properties of 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 472.50 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).