3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one

C15H21ClO2 — CID 82264022

IUPAC3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)CCCl)cc1C(C)C
InChIInChI=1S/C15H21ClO2/c1-4-9-18-15-6-5-12(14(17)7-8-16)10-13(15)11(2)3/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyGTUFXNCTOTYRDN-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.41
Rot. Bonds7

About 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one

3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one (PubChem CID 82264022) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
PubChem CID82264022
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)CCCl)cc1C(C)C
InChIInChI=1S/C15H21ClO2/c1-4-9-18-15-6-5-12(14(17)7-8-16)10-13(15)11(2)3/h5-6,10-11H,4,7-9H2,1-3H3
InChIKeyGTUFXNCTOTYRDN-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.41
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-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264024
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
2-piperazin-1-yl-1-(3-propan-2-yl-4-propoxyphenyl)ethanone
CID 82264037
3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
3-amino-1-(3,4-dipropoxyphenyl)butan-1-one
CID 81462222
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
3-(diethylamino)-1-(3,4-dipropoxyphenyl)propan-1-one
CID 82050339
4-amino-1-(4-methoxy-3-propan-2-ylphenyl)butan-1-one
CID 82367309
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898
6-(3-propan-2-yl-4-propoxyanilino)pyridine-3-carboxylic acid
CID 25006095

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one (CID 82264022) is 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one is CCCOc1ccc(C(=O)CCCl)cc1C(C)C.
What is the InChIKey of 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
The InChIKey is GTUFXNCTOTYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-4-9-18-15-6-5-12(14(17)7-8-16)10-13(15)11(2)3/h5-6,10-11H,4,7-9H2,1-3H3.
What are the key properties of 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one has a molecular weight of 268.78 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 82264022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).