4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid

C20H20O3 — CID 14523637

IUPAC4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H20O3/c1-20(2,3)17-6-4-5-16(13-17)18(21)12-9-14-7-10-15(11-8-14)19(22)23/h4-13H,1-3H3,(H,22,23)/b12-9+
InChIKeyJCAKUCGBARFMCO-FMIVXFBMSA-N
MW308.38 g/mol
LogP4.58
Rot. Bonds4

About 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 14523637) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID14523637
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C20H20O3/c1-20(2,3)17-6-4-5-16(13-17)18(21)12-9-14-7-10-15(11-8-14)19(22)23/h4-13H,1-3H3,(H,22,23)/b12-9+
InChIKeyJCAKUCGBARFMCO-FMIVXFBMSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.58
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-(3-trimethylsilylphenyl)prop-1-enyl]benzoic acid
CID 14605650
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900
(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid
CID 155329348
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
4-[(E)-3-[3,5-bis(trimethylsilyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
CID 6439249
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 14523637) is 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid is CC(C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is JCAKUCGBARFMCO-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(2,3)17-6-4-5-16(13-17)18(21)12-9-14-7-10-15(11-8-14)19(22)23/h4-13H,1-3H3,(H,22,23)/b12-9+.
What are the key properties of 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 14523637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).