1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one

C17H13ClO2 — CID 70619819

IUPAC1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1c(C)cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO2/c1-3-15(19)16-11(2)7-6-9-13(16)17(20)12-8-4-5-10-14(12)18/h3-10H,1H2,2H3
InChIKeyBNHKTJIBMIWODL-UHFFFAOYSA-N
MW284.74 g/mol
LogP4.25
Rot. Bonds4

About 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one

1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one (PubChem CID 70619819) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one
PubChem CID70619819
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1c(C)cccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClO2/c1-3-15(19)16-11(2)7-6-9-13(16)17(20)12-8-4-5-10-14(12)18/h3-10H,1H2,2H3
InChIKeyBNHKTJIBMIWODL-UHFFFAOYSA-N
XLogP4.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 54.25
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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Related Compounds

(2-chlorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159787
1-(5-methylnaphthalen-1-yl)prop-2-en-1-one
CID 89106757
[4-(2-chlorobenzoyl)-3,5-dimethylphenyl]-(2-chlorophenyl)methanone
CID 25138990
(2-chlorophenyl)-(4-hydroxy-2-methylphenyl)methanone
CID 86254780
2-chlorobenzoyl chloride;iron;1,2-xylene
CID 174484183
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
(2-chlorophenyl)-(2-fluoro-4-methylphenyl)methanone
CID 114963346
(5-bromo-2-methylphenyl)-(2-chlorophenyl)methanone
CID 114963344
3-(2,3-dichlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 4851047
(2-chloro-4-methylsulfonylphenyl)-(2-methylphenyl)methanone
CID 174297294
(2-chlorophenyl)-(2-methylthiophen-3-yl)methanone
CID 102830683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one (CID 70619819) is 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one is C=CC(=O)c1c(C)cccc1C(=O)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one?
The InChIKey is BNHKTJIBMIWODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2/c1-3-15(19)16-11(2)7-6-9-13(16)17(20)12-8-4-5-10-14(12)18/h3-10H,1H2,2H3.
What are the key properties of 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one?
1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one has a molecular weight of 284.74 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorobenzoyl)-6-methylphenyl]prop-2-en-1-one is sourced from PubChem (CID 70619819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).