2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C17H23ClO — CID 139865200

IUPAC2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C17H23ClO/c1-19-17-9-6-14-10-13(2-3-15(14)11-17)12-4-7-16(18)8-5-12/h4-5,7-8,13-15,17H,2-3,6,9-11H2,1H3
InChIKeyHBSQNNJCNODHSA-UHFFFAOYSA-N
MW278.82 g/mol
LogP5.04
Rot. Bonds2

About 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139865200) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
PubChem CID139865200
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILESCOC1CCC2CC(c3ccc(Cl)cc3)CCC2C1
InChIInChI=1S/C17H23ClO/c1-19-17-9-6-14-10-13(2-3-15(14)11-17)12-4-7-16(18)8-5-12/h4-5,7-8,13-15,17H,2-3,6,9-11H2,1H3
InChIKeyHBSQNNJCNODHSA-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.82
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The IUPAC name of 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139865200) is 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.
What is the SMILES notation for 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The canonical SMILES for 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is COC1CCC2CC(c3ccc(Cl)cc3)CCC2C1.
What is the InChIKey of 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
The InChIKey is HBSQNNJCNODHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-19-17-9-6-14-10-13(2-3-15(14)11-17)12-4-7-16(18)8-5-12/h4-5,7-8,13-15,17H,2-3,6,9-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?
2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 278.82 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139865200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).