[6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone

C17H21ClO3 — CID 46895073

IUPAC[6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CCCCC2CCCl)cc1OC
InChIInChI=1S/C17H21ClO3/c1-20-15-8-7-13(11-16(15)21-2)17(19)14-6-4-3-5-12(14)9-10-18/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyAVWLULUYWUSVFJ-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.24
Rot. Bonds6

About [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone

[6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 46895073) has the molecular formula C17H21ClO3 and a molecular weight of 308.81 g/mol. Its IUPAC name is [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID46895073
Molecular FormulaC17H21ClO3
Molecular Weight308.81 g/mol
Exact Mass308.12
IUPAC Name[6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CCCCC2CCCl)cc1OC
InChIInChI=1S/C17H21ClO3/c1-20-15-8-7-13(11-16(15)21-2)17(19)14-6-4-3-5-12(14)9-10-18/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyAVWLULUYWUSVFJ-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
1-(4-methoxyphenyl)-2-[2-(4-nitrobenzoyl)cyclohex-2-en-1-yl]ethanone
CID 101166639
N-[2-(hydroxymethyl)cyclopentyl]-3,4-dimethoxybenzamide
CID 103751338
1-cyclopropyl-3-(3,4-dimethoxyphenyl)propane-1,3-dione
CID 55204524
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
N-cycloheptyl-4-(3,4-dimethoxyphenyl)-4-oxobutanamide
CID 17457747
N-(3-cyclopentylpropyl)-3,4-dimethoxybenzamide
CID 38335556
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 46895073) is [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)C2=CCCCC2CCCl)cc1OC.
What is the InChIKey of [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is AVWLULUYWUSVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-20-15-8-7-13(11-16(15)21-2)17(19)14-6-4-3-5-12(14)9-10-18/h6-8,11-12H,3-5,9-10H2,1-2H3.
What are the key properties of [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone?
[6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 308.81 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloroethyl)cyclohexen-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 46895073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).