4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride

C16H13ClO3 — CID 70593745

IUPAC4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3.ClH/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;/h1-11H,(H,18,19);1H
InChIKeyNJBJVGWIHBQWOR-UHFFFAOYSA-N
MW288.73 g/mol
LogP3.70
Rot. Bonds4

About 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride

4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride (PubChem CID 70593745) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
PubChem CID70593745
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(C=CC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3.ClH/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;/h1-11H,(H,18,19);1H
InChIKeyNJBJVGWIHBQWOR-UHFFFAOYSA-N
XLogP3.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride?
The IUPAC name of 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride (CID 70593745) is 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride.
What is the SMILES notation for 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride?
The canonical SMILES for 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(C=CC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride?
The InChIKey is NJBJVGWIHBQWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3.ClH/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;/h1-11H,(H,18,19);1H.
What are the key properties of 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride?
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride has a molecular weight of 288.73 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride is sourced from PubChem (CID 70593745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).