4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

C31H30N2O6 — CID 126081107

IUPAC4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OCC)cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H30N2O6/c1-4-7-24-16-22(17-25(19-32)30(34)33-26-12-14-27(15-13-26)37-5-2)18-28(38-6-3)29(24)39-20-21-8-10-23(11-9-21)31(35)36/h4,8-18H,1,5-7,20H2,2-3H3,(H,33,34)(H,35,36)/b25-17+
InChIKeyREQIJTOUMFLEJO-KOEQRZSOSA-N
MW526.59 g/mol
LogP6.04
Rot. Bonds13

About 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid

4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (PubChem CID 126081107) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
PubChem CID126081107
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OCC)cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C31H30N2O6/c1-4-7-24-16-22(17-25(19-32)30(34)33-26-12-14-27(15-13-26)37-5-2)18-28(38-6-3)29(24)39-20-21-8-10-23(11-9-21)31(35)36/h4,8-18H,1,5-7,20H2,2-3H3,(H,33,34)(H,35,36)/b25-17+
InChIKeyREQIJTOUMFLEJO-KOEQRZSOSA-N
XLogP6.04
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126078716
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126077174
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126069808
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576
methyl 4-[[(E)-2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enoyl]amino]benzoate
CID 126079548
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid (CID 126081107) is 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccc(OCC)cc2)cc(OCC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
The InChIKey is REQIJTOUMFLEJO-KOEQRZSOSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-4-7-24-16-22(17-25(19-32)30(34)33-26-12-14-27(15-13-26)37-5-2)18-28(38-6-3)29(24)39-20-21-8-10-23(11-9-21)31(35)36/h4,8-18H,1,5-7,20H2,2-3H3,(H,33,34)(H,35,36)/b25-17+.
What are the key properties of 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid has a molecular weight of 526.59 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126081107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).