2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene

C32H41FO — CID 20654456

IUPAC2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene
SMILESC/C=C/c1ccc(CC/C=C/c2ccc(C3CCC(C4CCC(OC)CC4)CC3)cc2F)cc1
InChIInChI=1S/C32H41FO/c1-3-6-24-9-11-25(12-10-24)7-4-5-8-29-17-18-30(23-32(29)33)28-15-13-26(14-16-28)27-19-21-31(34-2)22-20-27/h3,5-6,8-12,17-18,23,26-28,31H,4,7,13-16,19-22H2,1-2H3/b6-3+,8-5+
InChIKeyNLOGQNMPSLHUFZ-JENUQAQBSA-N
MW460.68 g/mol
LogP8.98
Rot. Bonds8

About 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene

2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene (PubChem CID 20654456) has the molecular formula C32H41FO and a molecular weight of 460.68 g/mol. Its IUPAC name is 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene
PubChem CID20654456
Molecular FormulaC32H41FO
Molecular Weight460.68 g/mol
Exact Mass460.31
IUPAC Name2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene
SMILESC/C=C/c1ccc(CC/C=C/c2ccc(C3CCC(C4CCC(OC)CC4)CC3)cc2F)cc1
InChIInChI=1S/C32H41FO/c1-3-6-24-9-11-25(12-10-24)7-4-5-8-29-17-18-30(23-32(29)33)28-15-13-26(14-16-28)27-19-21-31(34-2)22-20-27/h3,5-6,8-12,17-18,23,26-28,31H,4,7,13-16,19-22H2,1-2H3/b6-3+,8-5+
InChIKeyNLOGQNMPSLHUFZ-JENUQAQBSA-N
XLogP8.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene?
The IUPAC name of 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene (CID 20654456) is 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene.
What is the SMILES notation for 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene?
The canonical SMILES for 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene is C/C=C/c1ccc(CC/C=C/c2ccc(C3CCC(C4CCC(OC)CC4)CC3)cc2F)cc1.
What is the InChIKey of 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene?
The InChIKey is NLOGQNMPSLHUFZ-JENUQAQBSA-N. The full InChI is InChI=1S/C32H41FO/c1-3-6-24-9-11-25(12-10-24)7-4-5-8-29-17-18-30(23-32(29)33)28-15-13-26(14-16-28)27-19-21-31(34-2)22-20-27/h3,5-6,8-12,17-18,23,26-28,31H,4,7,13-16,19-22H2,1-2H3/b6-3+,8-5+.
What are the key properties of 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene?
2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene has a molecular weight of 460.68 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(4-methoxycyclohexyl)cyclohexyl]-1-[(E)-4-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]benzene is sourced from PubChem (CID 20654456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).