(2-benzoyl-4-methylphenyl) prop-2-enoate

C17H14O3 — CID 89073800

IUPAC(2-benzoyl-4-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H14O3/c1-3-16(18)20-15-10-9-12(2)11-14(15)17(19)13-7-5-4-6-8-13/h3-11H,1H2,2H3
InChIKeyIBTOTSARESEDCL-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.32
Rot. Bonds4

About (2-benzoyl-4-methylphenyl) prop-2-enoate

(2-benzoyl-4-methylphenyl) prop-2-enoate (PubChem CID 89073800) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2-benzoyl-4-methylphenyl) prop-2-enoate.

Molecular Properties

Compound Name(2-benzoyl-4-methylphenyl) prop-2-enoate
PubChem CID89073800
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name(2-benzoyl-4-methylphenyl) prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H14O3/c1-3-16(18)20-15-10-9-12(2)11-14(15)17(19)13-7-5-4-6-8-13/h3-11H,1H2,2H3
InChIKeyIBTOTSARESEDCL-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
CID 141351016
benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
CID 174882954
(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
phenyl 4-methyl-2-prop-2-enoyloxybenzoate
CID 89405536
[2-[4-(dimethylamino)benzoyl]-5-methylphenyl] prop-2-enoate
CID 101375909
(2-benzoyl-3,5-dichlorophenyl) prop-2-enoate
CID 20540258
(5-iodo-2-methoxyphenyl)-phenylmethanone
CID 43161664
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
[4-[2,5-di(prop-2-enoyloxy)benzoyl]phenyl]methyl prop-2-enoate
CID 118069099
2-benzoyl-5-methylbenzamide
CID 69123799

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-4-methylphenyl) prop-2-enoate?
The IUPAC name of (2-benzoyl-4-methylphenyl) prop-2-enoate (CID 89073800) is (2-benzoyl-4-methylphenyl) prop-2-enoate.
What is the SMILES notation for (2-benzoyl-4-methylphenyl) prop-2-enoate?
The canonical SMILES for (2-benzoyl-4-methylphenyl) prop-2-enoate is C=CC(=O)Oc1ccc(C)cc1C(=O)c1ccccc1.
What is the InChIKey of (2-benzoyl-4-methylphenyl) prop-2-enoate?
The InChIKey is IBTOTSARESEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-3-16(18)20-15-10-9-12(2)11-14(15)17(19)13-7-5-4-6-8-13/h3-11H,1H2,2H3.
What are the key properties of (2-benzoyl-4-methylphenyl) prop-2-enoate?
(2-benzoyl-4-methylphenyl) prop-2-enoate has a molecular weight of 266.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4-methylphenyl) prop-2-enoate is sourced from PubChem (CID 89073800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).