(4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone

C16H21ClO2 — CID 114975303

IUPAC(4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
SMILESCOc1cc(Cl)ccc1C(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C16H21ClO2/c1-10-6-11(2)8-12(7-10)16(18)14-5-4-13(17)9-15(14)19-3/h4-5,9-12H,6-8H2,1-3H3
InChIKeyVQDHMEMERDMQSQ-UHFFFAOYSA-N
MW280.80 g/mol
LogP4.60
Rot. Bonds3

About (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone

(4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone (PubChem CID 114975303) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
PubChem CID114975303
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name(4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone
SMILESCOc1cc(Cl)ccc1C(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C16H21ClO2/c1-10-6-11(2)8-12(7-10)16(18)14-5-4-13(17)9-15(14)19-3/h4-5,9-12H,6-8H2,1-3H3
InChIKeyVQDHMEMERDMQSQ-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
The IUPAC name of (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone (CID 114975303) is (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone is COc1cc(Cl)ccc1C(=O)C1CC(C)CC(C)C1.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
The InChIKey is VQDHMEMERDMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-10-6-11(2)8-12(7-10)16(18)14-5-4-13(17)9-15(14)19-3/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone?
(4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone has a molecular weight of 280.80 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-(3,5-dimethylcyclohexyl)methanone is sourced from PubChem (CID 114975303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).