4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene

C24H20O3 — CID 174464147

IUPAC4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
SMILESC=Cc1ccccc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3.C8H8/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-2-8-6-4-3-5-7-8/h1-11H,(H,18,19);2-7H,1H2/b11-8+;
InChIKeyLVIWOAUIISTHNL-YGCVIUNWSA-N
MW356.42 g/mol
LogP5.61
Rot. Bonds5

About 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene

4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene (PubChem CID 174464147) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene.

Molecular Properties

Compound Name4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
PubChem CID174464147
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
SMILESC=Cc1ccccc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H12O3.C8H8/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-2-8-6-4-3-5-7-8/h1-11H,(H,18,19);2-7H,1H2/b11-8+;
InChIKeyLVIWOAUIISTHNL-YGCVIUNWSA-N
XLogP5.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.61
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-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-ethenylbenzoic acid;styrene
CID 22341601
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
(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-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
4-ethenylbenzoic acid;silver
CID 58108047
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene?
The IUPAC name of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene (CID 174464147) is 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene.
What is the SMILES notation for 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene?
The canonical SMILES for 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene is C=Cc1ccccc1.O=C(O)c1ccc(/C=C/C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene?
The InChIKey is LVIWOAUIISTHNL-YGCVIUNWSA-N. The full InChI is InChI=1S/C16H12O3.C8H8/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19;1-2-8-6-4-3-5-7-8/h1-11H,(H,18,19);2-7H,1H2/b11-8+;.
What are the key properties of 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene?
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene has a molecular weight of 356.42 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene is sourced from PubChem (CID 174464147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).