2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene

C35H50F2O — CID 23297293

IUPAC2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(CCCOC)CC4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C35H50F2O/c1-3-7-26-15-17-29(18-16-26)31-21-22-33(35(37)24-31)32-20-19-30(34(36)25-32)10-5-4-8-27-11-13-28(14-12-27)9-6-23-38-2/h19-22,24-29H,3-18,23H2,1-2H3
InChIKeyVJBZSSFRSPLEMR-UHFFFAOYSA-N
MW524.78 g/mol
LogP10.65
Rot. Bonds13

About 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene

2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene (PubChem CID 23297293) has the molecular formula C35H50F2O and a molecular weight of 524.78 g/mol. Its IUPAC name is 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene
PubChem CID23297293
Molecular FormulaC35H50F2O
Molecular Weight524.78 g/mol
Exact Mass524.38
IUPAC Name2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(CCCOC)CC4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C35H50F2O/c1-3-7-26-15-17-29(18-16-26)31-21-22-33(35(37)24-31)32-20-19-30(34(36)25-32)10-5-4-8-27-11-13-28(14-12-27)9-6-23-38-2/h19-22,24-29H,3-18,23H2,1-2H3
InChIKeyVJBZSSFRSPLEMR-UHFFFAOYSA-N
XLogP10.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene (CID 23297293) is 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(-c3ccc(CCCCC4CCC(CCCOC)CC4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene?
The InChIKey is VJBZSSFRSPLEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50F2O/c1-3-7-26-15-17-29(18-16-26)31-21-22-33(35(37)24-31)32-20-19-30(34(36)25-32)10-5-4-8-27-11-13-28(14-12-27)9-6-23-38-2/h19-22,24-29H,3-18,23H2,1-2H3.
What are the key properties of 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene?
2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene has a molecular weight of 524.78 g/mol, XLogP of 10.65, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]phenyl]-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 23297293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).