3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one

C14H19ClO2 — CID 94978468

IUPAC3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)CCCl)cc1C(C)C
InChIInChI=1S/C14H19ClO2/c1-9(2)11-8-12(13(16)5-6-15)10(3)7-14(11)17-4/h7-9H,5-6H2,1-4H3
InChIKeyKZNXTHDHWXVFHE-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.94
Rot. Bonds5

About 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one

3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one (PubChem CID 94978468) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one
PubChem CID94978468
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one
SMILESCOc1cc(C)c(C(=O)CCCl)cc1C(C)C
InChIInChI=1S/C14H19ClO2/c1-9(2)11-8-12(13(16)5-6-15)10(3)7-14(11)17-4/h7-9H,5-6H2,1-4H3
InChIKeyKZNXTHDHWXVFHE-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.94
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

1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutan-1-one
CID 94978273
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
CID 94977910
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,2-dione
CID 116822637
2-(ethylamino)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanone
CID 94978289
2-(cyclopropylamino)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethanone
CID 94978847
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
4-methoxy-2-methyl-N-(2-methylpropyl)-5-propan-2-ylbenzamide
CID 83405819
4-methoxy-N',2-dimethyl-5-propan-2-ylbenzohydrazide
CID 116846868
5-(2-methyl-5-propan-2-yl-4-propan-2-yloxyphenyl)-5-oxopentanoic acid
CID 82266113
4-methoxy-2-methyl-N-[(2R)-3-methylbutan-2-yl]-5-propan-2-ylbenzamide
CID 100573271
N-(2-acetamidoethyl)-4-methoxy-2-methyl-5-propan-2-ylbenzamide
CID 110761820
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116918708

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one (CID 94978468) is 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one is COc1cc(C)c(C(=O)CCCl)cc1C(C)C.
What is the InChIKey of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one?
The InChIKey is KZNXTHDHWXVFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-9(2)11-8-12(13(16)5-6-15)10(3)7-14(11)17-4/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one?
3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one has a molecular weight of 254.76 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 94978468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).