1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene

C25H31ClO — CID 54432080

IUPAC1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene
SMILESCCCOc1ccc(-c2ccc(CCC3CCC(C=CCl)CC3)cc2)cc1
InChIInChI=1S/C25H31ClO/c1-2-19-27-25-15-13-24(14-16-25)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)17-18-26/h9-18,20,22H,2-8,19H2,1H3
InChIKeyWIDYSGTYPLORJY-UHFFFAOYSA-N
MW382.98 g/mol
LogP7.63
Rot. Bonds8

About 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene

1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene (PubChem CID 54432080) has the molecular formula C25H31ClO and a molecular weight of 382.98 g/mol. Its IUPAC name is 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene
PubChem CID54432080
Molecular FormulaC25H31ClO
Molecular Weight382.98 g/mol
Exact Mass382.21
IUPAC Name1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene
SMILESCCCOc1ccc(-c2ccc(CCC3CCC(C=CCl)CC3)cc2)cc1
InChIInChI=1S/C25H31ClO/c1-2-19-27-25-15-13-24(14-16-25)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)17-18-26/h9-18,20,22H,2-8,19H2,1H3
InChIKeyWIDYSGTYPLORJY-UHFFFAOYSA-N
XLogP7.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.98
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-4-(4-ethoxyphenyl)benzene
CID 18656366
1-propoxy-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 15641416
1-(2-cyclopropylethyl)-4-(3-propoxyphenyl)benzene
CID 166443409
5-propoxy-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyridine
CID 18638428
5-[2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]ethyl]-1,3-difluoro-2-propoxybenzene
CID 54194116
1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
CID 18656241
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839720
2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-5-propoxypyrimidine
CID 19839593
1-[2-(4-ethylcyclohexyl)ethyl]-4-[3-(4-ethylcyclohexyl)propoxy]benzene
CID 19739072
1-[2-(4-methylcyclohexyl)ethyl]-4-[3-(4-methylcyclohexyl)propoxy]benzene
CID 19739243

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene?
The IUPAC name of 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene (CID 54432080) is 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene.
What is the SMILES notation for 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene?
The canonical SMILES for 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene is CCCOc1ccc(-c2ccc(CCC3CCC(C=CCl)CC3)cc2)cc1.
What is the InChIKey of 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene?
The InChIKey is WIDYSGTYPLORJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO/c1-2-19-27-25-15-13-24(14-16-25)23-11-9-21(10-12-23)4-3-20-5-7-22(8-6-20)17-18-26/h9-18,20,22H,2-8,19H2,1H3.
What are the key properties of 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene?
1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene has a molecular weight of 382.98 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-chloroethenyl)cyclohexyl]ethyl]-4-(4-propoxyphenyl)benzene is sourced from PubChem (CID 54432080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).