2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene

C29H40F2O — CID 90049299

IUPAC2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCC1CCC(CCc2ccc(-c3ccc(CCCCCOC)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H40F2O/c1-3-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)27-20-19-26(28(30)29(27)31)8-5-4-6-21-32-2/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyAKOFDGSGMJJNRC-UHFFFAOYSA-N
MW442.63 g/mol
LogP8.53
Rot. Bonds12

About 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene

2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene (PubChem CID 90049299) has the molecular formula C29H40F2O and a molecular weight of 442.63 g/mol. Its IUPAC name is 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
PubChem CID90049299
Molecular FormulaC29H40F2O
Molecular Weight442.63 g/mol
Exact Mass442.30
IUPAC Name2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
SMILESCCCC1CCC(CCc2ccc(-c3ccc(CCCCCOC)c(F)c3F)cc2)CC1
InChIInChI=1S/C29H40F2O/c1-3-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)27-20-19-26(28(30)29(27)31)8-5-4-6-21-32-2/h15-20,22-23H,3-14,21H2,1-2H3
InChIKeyAKOFDGSGMJJNRC-UHFFFAOYSA-N
XLogP8.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 58.53
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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Related Compounds

2,3-difluoro-1-[2-(4-heptylcyclohexyl)ethyl]-4-(4-heptylphenyl)benzene
CID 67895821
1-(4-ethylphenyl)-2,3-difluoro-4-[2-(4-propylcyclohexyl)ethyl]benzene
CID 67895695
1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 154607339
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115
2,3-difluoro-1-[2-fluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]phenyl]-4-propylbenzene
CID 154607322
1-[4-[4-[4-(4-ethylcyclohexyl)butoxy]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 121459298
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-hexylbenzene
CID 67730226
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 54120723
1-fluoro-2-pentyl-6-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]naphthalene
CID 139861681

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The IUPAC name of 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene (CID 90049299) is 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene is CCCC1CCC(CCc2ccc(-c3ccc(CCCCCOC)c(F)c3F)cc2)CC1.
What is the InChIKey of 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
The InChIKey is AKOFDGSGMJJNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2O/c1-3-7-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)27-20-19-26(28(30)29(27)31)8-5-4-6-21-32-2/h15-20,22-23H,3-14,21H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene?
2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene has a molecular weight of 442.63 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(5-methoxypentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene is sourced from PubChem (CID 90049299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).