4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid

C23H19NO3 — CID 77222494

IUPAC4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid
SMILESNC(C(=O)C=Cc1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19NO3/c24-23(19-9-5-2-6-10-19,20-14-12-18(13-15-20)22(26)27)21(25)16-11-17-7-3-1-4-8-17/h1-16H,24H2,(H,26,27)
InChIKeyZCMUGQHKEPWXOA-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.87
Rot. Bonds6

About 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid

4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid (PubChem CID 77222494) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid.

Molecular Properties

Compound Name4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid
PubChem CID77222494
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid
SMILESNC(C(=O)C=Cc1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19NO3/c24-23(19-9-5-2-6-10-19,20-14-12-18(13-15-20)22(26)27)21(25)16-11-17-7-3-1-4-8-17/h1-16H,24H2,(H,26,27)
InChIKeyZCMUGQHKEPWXOA-UHFFFAOYSA-N
XLogP3.87
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
4-(1,1-dimethoxy-3-phenylprop-2-enyl)benzoic acid
CID 54135754
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
2-hydroxy-3-oxo-5-phenylpent-4-ene-2-sulfonic acid
CID 141200836
lithium 3-phenylprop-2-enoate
CID 67041801

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid?
The IUPAC name of 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid (CID 77222494) is 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid.
What is the SMILES notation for 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid?
The canonical SMILES for 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid is NC(C(=O)C=Cc1ccccc1)(c1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid?
The InChIKey is ZCMUGQHKEPWXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c24-23(19-9-5-2-6-10-19,20-14-12-18(13-15-20)22(26)27)21(25)16-11-17-7-3-1-4-8-17/h1-16H,24H2,(H,26,27).
What are the key properties of 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid?
4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-2-oxo-1,4-diphenylbut-3-enyl)benzoic acid is sourced from PubChem (CID 77222494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).