1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one

C14H19ClO2 — CID 114968655

IUPAC1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C14H19ClO2/c1-5-14(2,3)13(16)9-10-8-11(15)6-7-12(10)17-4/h6-8H,5,9H2,1-4H3
InChIKeyNTNLPLHGRLUVLY-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.90
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one

1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one (PubChem CID 114968655) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
PubChem CID114968655
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C14H19ClO2/c1-5-14(2,3)13(16)9-10-8-11(15)6-7-12(10)17-4/h6-8H,5,9H2,1-4H3
InChIKeyNTNLPLHGRLUVLY-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-chloro-2-methoxyphenyl)-2,2-dimethylbutanoic acid
CID 82120597
1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
CID 114964075
2-(5-chloro-2-methoxyphenyl)-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 103945956
1-(5-chloro-2-methoxyphenyl)-3-methyl-3-morpholin-4-ylbutan-2-one
CID 79052318
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
N-(2-amino-2-ethylbutyl)-2-(5-chloro-2-methoxyphenyl)acetamide
CID 119639672
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
2-(5-chloro-2-methoxyphenyl)-N-ethoxyacetamide
CID 60700587
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 81229977

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one (CID 114968655) is 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one?
The InChIKey is NTNLPLHGRLUVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-5-14(2,3)13(16)9-10-8-11(15)6-7-12(10)17-4/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one?
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one has a molecular weight of 254.76 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 114968655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).