2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C18H24Cl2O — CID 104546339

IUPAC2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOc1ccc(Cl)cc1C(Cl)C1CCC2CCCCC2C1
InChIInChI=1S/C18H24Cl2O/c1-21-17-9-8-15(19)11-16(17)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14,18H,2-7,10H2,1H3
InChIKeyXKKZITPWKYTENE-UHFFFAOYSA-N
MW327.30 g/mol
LogP6.24
Rot. Bonds3

About 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 104546339) has the molecular formula C18H24Cl2O and a molecular weight of 327.30 g/mol. Its IUPAC name is 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID104546339
Molecular FormulaC18H24Cl2O
Molecular Weight327.30 g/mol
Exact Mass326.12
IUPAC Name2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOc1ccc(Cl)cc1C(Cl)C1CCC2CCCCC2C1
InChIInChI=1S/C18H24Cl2O/c1-21-17-9-8-15(19)11-16(17)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14,18H,2-7,10H2,1H3
InChIKeyXKKZITPWKYTENE-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.30
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
2-[bromo(cyclopentyl)methyl]-4-chloro-1-methoxybenzene
CID 104546446
(5-chloro-2-methoxyphenyl)-cyclooctylmethanol
CID 80603904
3-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
CID 104546565
2-(1-bromo-2-cyclopropylpropyl)-4-chloro-1-methoxybenzene
CID 104546471
2-(5-chloro-2-methoxyphenyl)-2-cyclopentylacetonitrile
CID 79019427
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclopropylethanol
CID 171265620
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(2-fluoro-3-methoxyphenyl)methanol
CID 115828514
(1S,2R)-2-amino-2-(5-chloro-2-methoxyphenyl)-1-cyclohexylethanol;hydrochloride
CID 171265627
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-3-methyloxolane
CID 104546411
2-bicyclo[2.2.1]heptanyl-(5-chloro-2-methoxyphenyl)methanol
CID 113383462
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 104546339) is 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is COc1ccc(Cl)cc1C(Cl)C1CCC2CCCCC2C1.
What is the InChIKey of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is XKKZITPWKYTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O/c1-21-17-9-8-15(19)11-16(17)18(20)14-7-6-12-4-2-3-5-13(12)10-14/h8-9,11-14,18H,2-7,10H2,1H3.
What are the key properties of 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 327.30 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 104546339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).