4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid

C19H16N2O4 — CID 727285

IUPAC4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-9-7-16(8-10-17)21-18(22)15(12-20)11-13-3-5-14(6-4-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-11+
InChIKeyLJALXTXDAJZKLD-RVDMUPIBSA-N
MW336.35 g/mol
LogP3.33
Rot. Bonds6

About 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 727285) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
PubChem CID727285
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H16N2O4/c1-2-25-17-9-7-16(8-10-17)21-18(22)15(12-20)11-13-3-5-14(6-4-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-11+
InChIKeyLJALXTXDAJZKLD-RVDMUPIBSA-N
XLogP3.33
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
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-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269200
4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid (CID 727285) is 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is LJALXTXDAJZKLD-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-25-17-9-7-16(8-10-17)21-18(22)15(12-20)11-13-3-5-14(6-4-13)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-11+.
What are the key properties of 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 727285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).