(2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone

C17H22Cl2O2 — CID 107176678

IUPAC(2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
SMILESCCOc1cc(Cl)c(C(=O)C2CCCCC2(C)C)cc1Cl
InChIInChI=1S/C17H22Cl2O2/c1-4-21-15-10-13(18)11(9-14(15)19)16(20)12-7-5-6-8-17(12,2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyPJWMMEWDSNVOIG-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.79
Rot. Bonds4

About (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone

(2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107176678) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107176678
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name(2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
SMILESCCOc1cc(Cl)c(C(=O)C2CCCCC2(C)C)cc1Cl
InChIInChI=1S/C17H22Cl2O2/c1-4-21-15-10-13(18)11(9-14(15)19)16(20)12-7-5-6-8-17(12,2)3/h9-10,12H,4-8H2,1-3H3
InChIKeyPJWMMEWDSNVOIG-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(2-chloro-4,5-diethoxyphenyl)-piperidin-4-ylmethanone
CID 43330615
(2,2-dimethylcyclohexyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 107176350
(2-chloro-4,5-diethoxyphenyl)-(2-methylcyclopropyl)methanone
CID 43162240
(2,2-dimethylcyclohexyl)-(2-fluorophenyl)methanone
CID 107186732
(2-chloro-4,5-dimethylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000808
(2,2-dimethylcyclopentyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 107176525
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
4-chloro-1-(2,5-dichloro-4-ethoxyphenyl)butan-1-one
CID 105400923
(2,2-dimethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 107186902
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863

Frequently Asked Questions

What is the IUPAC name of (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone (CID 107176678) is (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone is CCOc1cc(Cl)c(C(=O)C2CCCCC2(C)C)cc1Cl.
What is the InChIKey of (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is PJWMMEWDSNVOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-4-21-15-10-13(18)11(9-14(15)19)16(20)12-7-5-6-8-17(12,2)3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone?
(2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 329.27 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichloro-4-ethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107176678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).