4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene

C25H39ClO — CID 70971721

IUPAC4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene
SMILESCCC(CC1CCC(C)CC1)CC1CCC(c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C25H39ClO/c1-4-19(15-20-7-5-18(2)6-8-20)16-21-9-11-22(12-10-21)24-17-23(26)13-14-25(24)27-3/h13-14,17-22H,4-12,15-16H2,1-3H3
InChIKeyAPYPDXWRVTYPHI-UHFFFAOYSA-N
MW391.04 g/mol
LogP8.26
Rot. Bonds7

About 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene

4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene (PubChem CID 70971721) has the molecular formula C25H39ClO and a molecular weight of 391.04 g/mol. Its IUPAC name is 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene.

Molecular Properties

Compound Name4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene
PubChem CID70971721
Molecular FormulaC25H39ClO
Molecular Weight391.04 g/mol
Exact Mass390.27
IUPAC Name4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene
SMILESCCC(CC1CCC(C)CC1)CC1CCC(c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C25H39ClO/c1-4-19(15-20-7-5-18(2)6-8-20)16-21-9-11-22(12-10-21)24-17-23(26)13-14-25(24)27-3/h13-14,17-22H,4-12,15-16H2,1-3H3
InChIKeyAPYPDXWRVTYPHI-UHFFFAOYSA-N
XLogP8.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.04
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene?
The IUPAC name of 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene (CID 70971721) is 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene.
What is the SMILES notation for 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene?
The canonical SMILES for 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene is CCC(CC1CCC(C)CC1)CC1CCC(c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene?
The InChIKey is APYPDXWRVTYPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClO/c1-4-19(15-20-7-5-18(2)6-8-20)16-21-9-11-22(12-10-21)24-17-23(26)13-14-25(24)27-3/h13-14,17-22H,4-12,15-16H2,1-3H3.
What are the key properties of 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene?
4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene has a molecular weight of 391.04 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-2-[4-[2-[(4-methylcyclohexyl)methyl]butyl]cyclohexyl]benzene is sourced from PubChem (CID 70971721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).