2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one

C14H19ClO2 — CID 82184938

IUPAC2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCOc1cccc(CC(Cl)C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19ClO2/c1-14(2,3)13(16)12(15)9-10-6-5-7-11(8-10)17-4/h5-8,12H,9H2,1-4H3
InChIKeySGJNDZJFECHDHJ-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.46
Rot. Bonds4

About 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one

2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one (PubChem CID 82184938) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one
PubChem CID82184938
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCOc1cccc(CC(Cl)C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H19ClO2/c1-14(2,3)13(16)12(15)9-10-6-5-7-11(8-10)17-4/h5-8,12H,9H2,1-4H3
InChIKeySGJNDZJFECHDHJ-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.46
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-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 82185120
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-(2,6-dichlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 82141109
(3-methoxyphenyl)methyl 3-tert-butyl-5,5-dimethyl-4-oxohexanoate
CID 58332074
2,2,2-trifluoro-N-[1-iodo-2-(3-methoxyphenyl)ethyl]acetamide
CID 87198621
ethyl 3-amino-4-(3-methoxyphenyl)-2,2-dimethylbutanoate
CID 10934376
[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
CID 167673236
N-[1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 541954

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one (CID 82184938) is 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one is COc1cccc(CC(Cl)C(=O)C(C)(C)C)c1.
What is the InChIKey of 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one?
The InChIKey is SGJNDZJFECHDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-14(2,3)13(16)12(15)9-10-6-5-7-11(8-10)17-4/h5-8,12H,9H2,1-4H3.
What are the key properties of 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one?
2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one has a molecular weight of 254.76 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-methoxyphenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 82184938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).