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

C26H20N2O6 — CID 126071456

IUPAC4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OCc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C26H20N2O6/c1-33-26(32)20-9-11-22(12-10-20)28-24(29)21(15-27)13-18-3-2-4-23(14-18)34-16-17-5-7-19(8-6-17)25(30)31/h2-14H,16H2,1H3,(H,28,29)(H,30,31)/b21-13-
InChIKeyFYMHAZJSADEFOB-BKUYFWCQSA-N
MW456.45 g/mol
LogP4.30
Rot. Bonds8

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

4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (PubChem CID 126071456) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
PubChem CID126071456
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OCc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C26H20N2O6/c1-33-26(32)20-9-11-22(12-10-20)28-24(29)21(15-27)13-18-3-2-4-23(14-18)34-16-17-5-7-19(8-6-17)25(30)31/h2-14H,16H2,1H3,(H,28,29)(H,30,31)/b21-13-
InChIKeyFYMHAZJSADEFOB-BKUYFWCQSA-N
XLogP4.30
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.30
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-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]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

methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
(Z)-3-[3-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 124646614
methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126277453
4-[[2-cyano-3-[4-(methoxymethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 126806158
methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 3295588
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
methyl 2-[[(E)-2-cyano-3-[3-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2377602
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid (CID 126071456) is 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(OCc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
The InChIKey is FYMHAZJSADEFOB-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-33-26(32)20-9-11-22(12-10-20)28-24(29)21(15-27)13-18-3-2-4-23(14-18)34-16-17-5-7-19(8-6-17)25(30)31/h2-14H,16H2,1H3,(H,28,29)(H,30,31)/b21-13-.
What are the key properties of 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid?
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid has a molecular weight of 456.45 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126071456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).