(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C24H21NO3 — CID 66802205

IUPAC(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(=O)[nH]c1)c1ccccc1
InChIInChI=1S/C24H21NO3/c1-2-21(18-6-4-3-5-7-18)24(20-13-14-22(26)25-16-20)19-11-8-17(9-12-19)10-15-23(27)28/h3-16H,2H2,1H3,(H,25,26)(H,27,28)/b15-10+,24-21+
InChIKeyWHSLMGBEOADGJP-UKFCVPMUSA-N
MW371.44 g/mol
LogP4.84
Rot. Bonds6

About (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802205) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66802205
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(=O)[nH]c1)c1ccccc1
InChIInChI=1S/C24H21NO3/c1-2-21(18-6-4-3-5-7-18)24(20-13-14-22(26)25-16-20)19-11-8-17(9-12-19)10-15-23(27)28/h3-16H,2H2,1H3,(H,25,26)(H,27,28)/b15-10+,24-21+
InChIKeyWHSLMGBEOADGJP-UKFCVPMUSA-N
XLogP4.84
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,3-diphenylpropylamino)-4-oxobut-2-enoic acid
CID 1865153
(E)-3-[4-[(Z)-1,2-diphenylbut-1-enyl]phenyl]-N-ethylprop-2-enamide
CID 9951881
4,5-Diphenyl-1,2-dihydropyridin-2-one
CID 13926446
3-Butenylamine, N,N-dimethyl-4-(o-phenethylphenyl)-, fumarate (1:1)
CID 6433751
3-Buten-1-amine, N-methyl-4-phenyl-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6434448
Allylamine, 3-(5H-dibenzo(a,d)cyclohepten-5-ylidene)-N,N-dimethyl-, maleate
CID 6434527
2-Cyclohexen-1-amine, 5,5-diphenyl-N-methyl-, maleate
CID 6446304
2-Cyclohexen-1-amine, 4,4-diphenyl-N-methyl-, maleate
CID 6446307
(Z)-but-2-enedioic acid;N-methyl-2-(4-pentylphenyl)ethanamine
CID 13011232
5-benzhydrylidene-2,6-dihydro-1H-pyridine-3-carboxylic acid
CID 44275117
5-(4-decyl-3-fluorophenyl)-1H-pyridin-2-one
CID 19700153
(2E,4Z)-5-(1-methyl-6-oxopyridin-3-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87620953

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 66802205) is (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(=O)[nH]c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is WHSLMGBEOADGJP-UKFCVPMUSA-N. The full InChI is InChI=1S/C24H21NO3/c1-2-21(18-6-4-3-5-7-18)24(20-13-14-22(26)25-16-20)19-11-8-17(9-12-19)10-15-23(27)28/h3-16H,2H2,1H3,(H,25,26)(H,27,28)/b15-10+,24-21+.
What are the key properties of (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 371.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).