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

C15H21ClO2 — CID 82264024

IUPAC2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)C(C)Cl)cc1C(C)C
InChIInChI=1S/C15H21ClO2/c1-5-8-18-14-7-6-12(15(17)11(4)16)9-13(14)10(2)3/h6-7,9-11H,5,8H2,1-4H3
InChIKeyXGGFXZYSBFKFFB-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.41
Rot. Bonds6

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

2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one (PubChem CID 82264024) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
PubChem CID82264024
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
SMILESCCCOc1ccc(C(=O)C(C)Cl)cc1C(C)C
InChIInChI=1S/C15H21ClO2/c1-5-8-18-14-7-6-12(15(17)11(4)16)9-13(14)10(2)3/h6-7,9-11H,5,8H2,1-4H3
InChIKeyXGGFXZYSBFKFFB-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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

ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
3-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one
CID 82264022
2-piperazin-1-yl-1-(3-propan-2-yl-4-propoxyphenyl)ethanone
CID 82264037
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
2-bromo-1-(3,4-dipropoxyphenyl)butan-1-one
CID 63385990
2-cyclopropyl-1-(3,4-dipropoxyphenyl)propan-1-one
CID 83144881
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
6-(3-propan-2-yl-4-propoxyanilino)pyridine-3-carboxylic acid
CID 25006095
3-(3-propan-2-yl-4-propoxyphenyl)hexanoic acid
CID 83958301
propan-2-yl 3,4-dipropoxybenzoate
CID 82550237
2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
CID 82264521

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
The IUPAC name of 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one (CID 82264024) is 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
The canonical SMILES for 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one is CCCOc1ccc(C(=O)C(C)Cl)cc1C(C)C.
What is the InChIKey of 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
The InChIKey is XGGFXZYSBFKFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-5-8-18-14-7-6-12(15(17)11(4)16)9-13(14)10(2)3/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one?
2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one has a molecular weight of 268.78 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-propan-2-yl-4-propoxyphenyl)propan-1-one is sourced from PubChem (CID 82264024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).