2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one

C13H17ClO2 — CID 82264521

IUPAC2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)C(C)Cl)c(C)c1
InChIInChI=1S/C13H17ClO2/c1-4-7-16-11-5-6-12(9(2)8-11)13(15)10(3)14/h5-6,8,10H,4,7H2,1-3H3
InChIKeySVLQNADTNXIUIL-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.59
Rot. Bonds5

About 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one

2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one (PubChem CID 82264521) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
PubChem CID82264521
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)C(C)Cl)c(C)c1
InChIInChI=1S/C13H17ClO2/c1-4-7-16-11-5-6-12(9(2)8-11)13(15)10(3)14/h5-6,8,10H,4,7H2,1-3H3
InChIKeySVLQNADTNXIUIL-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-propoxybenzoyl chloride
CID 82631959
1,2-dimethyl-4-propoxybenzene
CID 23549082
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
(5-fluoro-2-methylphenyl)-(4-propoxyphenyl)methanone
CID 63409331
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one
CID 168997581
1-(2-methyl-4-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82264526
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
(2-hydroxy-4-propan-2-yloxyphenyl)-(4-propoxyphenyl)methanone
CID 135325809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one (CID 82264521) is 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one is CCCOc1ccc(C(=O)C(C)Cl)c(C)c1.
What is the InChIKey of 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one?
The InChIKey is SVLQNADTNXIUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-7-16-11-5-6-12(9(2)8-11)13(15)10(3)14/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one?
2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one has a molecular weight of 240.73 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 82264521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).