(2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone

C16H20Cl2O2 — CID 116749899

IUPAC(2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone
SMILESCCOC1(C(=O)c2cc(Cl)ccc2Cl)CCCC(C)C1
InChIInChI=1S/C16H20Cl2O2/c1-3-20-16(8-4-5-11(2)10-16)15(19)13-9-12(17)6-7-14(13)18/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyFDVAVWDZYZKWIQ-UHFFFAOYSA-N
MW315.24 g/mol
LogP5.16
Rot. Bonds4

About (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone

(2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone (PubChem CID 116749899) has the molecular formula C16H20Cl2O2 and a molecular weight of 315.24 g/mol. Its IUPAC name is (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone
PubChem CID116749899
Molecular FormulaC16H20Cl2O2
Molecular Weight315.24 g/mol
Exact Mass314.08
IUPAC Name(2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone
SMILESCCOC1(C(=O)c2cc(Cl)ccc2Cl)CCCC(C)C1
InChIInChI=1S/C16H20Cl2O2/c1-3-20-16(8-4-5-11(2)10-16)15(19)13-9-12(17)6-7-14(13)18/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeyFDVAVWDZYZKWIQ-UHFFFAOYSA-N
XLogP5.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.24
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1-ethoxy-3-methylcyclohexyl)-(3-methylphenyl)methanone
CID 116749984
2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749946
2-(2-chlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749891
(1-ethoxy-3-methylcyclohexyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 116749993
(1-ethoxy-3-methylcyclohexyl)-thiophen-2-ylmethanone
CID 116749917
cyclohepten-1-yl-(1-ethoxy-3-methylcyclohexyl)methanone
CID 106652274
trans-(1R,3S)-N-(3-chloro-4-ethoxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733931
2,5-dichloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62527722
(1-ethoxy-3-methylcyclohexyl)-(5-methoxy-3-pyridinyl)methanone
CID 116749881
2-(2,4-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749944
2-(2,4-dichlorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749468
1-(1-ethoxy-3-methylcyclohexyl)-2-methylpropan-1-one
CID 116749813

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone?
The IUPAC name of (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone (CID 116749899) is (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone.
What is the SMILES notation for (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone?
The canonical SMILES for (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone is CCOC1(C(=O)c2cc(Cl)ccc2Cl)CCCC(C)C1.
What is the InChIKey of (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone?
The InChIKey is FDVAVWDZYZKWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2O2/c1-3-20-16(8-4-5-11(2)10-16)15(19)13-9-12(17)6-7-14(13)18/h6-7,9,11H,3-5,8,10H2,1-2H3.
What are the key properties of (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone?
(2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone has a molecular weight of 315.24 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)-(1-ethoxy-3-methylcyclohexyl)methanone is sourced from PubChem (CID 116749899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).