1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one

C17H14O2 — CID 141351016

IUPAC1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)ccc1C(=O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-3-16(18)15-11-12(2)9-10-14(15)17(19)13-7-5-4-6-8-13/h3-11H,1H2,2H3
InChIKeyGODIDNNONQXRDU-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.59
Rot. Bonds4

About 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one

1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one (PubChem CID 141351016) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
PubChem CID141351016
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)ccc1C(=O)c1ccccc1
InChIInChI=1S/C17H14O2/c1-3-16(18)15-11-12(2)9-10-14(15)17(19)13-7-5-4-6-8-13/h3-11H,1H2,2H3
InChIKeyGODIDNNONQXRDU-UHFFFAOYSA-N
XLogP3.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one (CID 141351016) is 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one is C=CC(=O)c1cc(C)ccc1C(=O)c1ccccc1.
What is the InChIKey of 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one?
The InChIKey is GODIDNNONQXRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-3-16(18)15-11-12(2)9-10-14(15)17(19)13-7-5-4-6-8-13/h3-11H,1H2,2H3.
What are the key properties of 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one?
1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoyl-5-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 141351016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).