3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one

C13H17ClO2 — CID 82051946

IUPAC3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C)cc1C(=O)CCCl
InChIInChI=1S/C13H17ClO2/c1-3-8-16-13-5-4-10(2)9-11(13)12(15)6-7-14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyVRCYUQPGWVFGFW-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.60
Rot. Bonds6

About 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one

3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one (PubChem CID 82051946) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
PubChem CID82051946
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C)cc1C(=O)CCCl
InChIInChI=1S/C13H17ClO2/c1-3-8-16-13-5-4-10(2)9-11(13)12(15)6-7-14/h4-5,9H,3,6-8H2,1-2H3
InChIKeyVRCYUQPGWVFGFW-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
3-chloro-1-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]propan-1-one
CID 82051895
1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889220
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
1-(5-methyl-2-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82263418
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264022
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
5-methyl-2-nonoxybenzoic acid
CID 63463067
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(5-methyl-2-propan-2-yloxyphenyl)butan-1-one
CID 82052059
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one (CID 82051946) is 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one is CCCOc1ccc(C)cc1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one?
The InChIKey is VRCYUQPGWVFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-8-16-13-5-4-10(2)9-11(13)12(15)6-7-14/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one?
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one has a molecular weight of 240.73 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one is sourced from PubChem (CID 82051946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).