1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene

C23H33ClO — CID 18656241

IUPAC1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
SMILESCCCOc1ccc(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)cc1
InChIInChI=1S/C23H33ClO/c1-2-17-25-23-13-11-22(12-14-23)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-16-24/h11-16,18-21H,2-10,17H2,1H3/b16-15+
InChIKeyJLGGLENLXYXNOJ-FOCLMDBBSA-N
MW360.97 g/mol
LogP7.31
Rot. Bonds6

About 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene

1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene (PubChem CID 18656241) has the molecular formula C23H33ClO and a molecular weight of 360.97 g/mol. Its IUPAC name is 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene.

Molecular Properties

Compound Name1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
PubChem CID18656241
Molecular FormulaC23H33ClO
Molecular Weight360.97 g/mol
Exact Mass360.22
IUPAC Name1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
SMILESCCCOc1ccc(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)cc1
InChIInChI=1S/C23H33ClO/c1-2-17-25-23-13-11-22(12-14-23)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-16-24/h11-16,18-21H,2-10,17H2,1H3/b16-15+
InChIKeyJLGGLENLXYXNOJ-FOCLMDBBSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.97
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene?
The IUPAC name of 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene (CID 18656241) is 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene.
What is the SMILES notation for 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene?
The canonical SMILES for 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene is CCCOc1ccc(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene?
The InChIKey is JLGGLENLXYXNOJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H33ClO/c1-2-17-25-23-13-11-22(12-14-23)21-9-7-20(8-10-21)19-5-3-18(4-6-19)15-16-24/h11-16,18-21H,2-10,17H2,1H3/b16-15+.
What are the key properties of 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene?
1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene has a molecular weight of 360.97 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene is sourced from PubChem (CID 18656241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).