(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid

C21H22O3 — CID 155329348

IUPAC(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1cccc(C(=O)Cc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C21H22O3/c1-21(2,3)18-6-4-5-17(14-18)19(22)13-16-9-7-15(8-10-16)11-12-20(23)24/h4-12,14H,13H2,1-3H3,(H,23,24)/b12-11+
InChIKeyHFQDVQRBKABEQK-VAWYXSNFSA-N
MW322.40 g/mol
LogP4.51
Rot. Bonds5

About (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid (PubChem CID 155329348) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid
PubChem CID155329348
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)c1cccc(C(=O)Cc2ccc(/C=C/C(=O)O)cc2)c1
InChIInChI=1S/C21H22O3/c1-21(2,3)18-6-4-5-17(14-18)19(22)13-16-9-7-15(8-10-16)11-12-20(23)24/h4-12,14H,13H2,1-3H3,(H,23,24)/b12-11+
InChIKeyHFQDVQRBKABEQK-VAWYXSNFSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.51
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

(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid
CID 59268407
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
CID 173389351
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
(E)-3-[4-amino-3-[(3-tert-butylphenyl)iminomethyl]phenyl]prop-2-enoic acid
CID 172609578
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
3-(6-tert-butyl-3-pyridinyl)prop-2-enoic acid
CID 53416025
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)
CID 175840698
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid (CID 155329348) is (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid is CC(C)(C)c1cccc(C(=O)Cc2ccc(/C=C/C(=O)O)cc2)c1.
What is the InChIKey of (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid?
The InChIKey is HFQDVQRBKABEQK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H22O3/c1-21(2,3)18-6-4-5-17(14-18)19(22)13-16-9-7-15(8-10-16)11-12-20(23)24/h4-12,14H,13H2,1-3H3,(H,23,24)/b12-11+.
What are the key properties of (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid has a molecular weight of 322.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(3-tert-butylphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155329348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).