2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene

C32H37F3O — CID 67729736

IUPAC2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C32H37F3O/c1-3-5-6-20-36-30-19-18-28(31(34)32(30)35)25-14-12-24(13-15-25)27-17-16-26(21-29(27)33)23-10-8-22(7-4-2)9-11-23/h12-19,21-23H,3-11,20H2,1-2H3
InChIKeyOWNRXXJFYPVCQB-UHFFFAOYSA-N
MW494.64 g/mol
LogP10.08
Rot. Bonds10

About 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene

2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene (PubChem CID 67729736) has the molecular formula C32H37F3O and a molecular weight of 494.64 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
PubChem CID67729736
Molecular FormulaC32H37F3O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C32H37F3O/c1-3-5-6-20-36-30-19-18-28(31(34)32(30)35)25-14-12-24(13-15-25)27-17-16-26(21-29(27)33)23-10-8-22(7-4-2)9-11-23/h12-19,21-23H,3-11,20H2,1-2H3
InChIKeyOWNRXXJFYPVCQB-UHFFFAOYSA-N
XLogP10.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 510.08
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-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
2,3-difluoro-1-[4-[2-fluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]phenyl]-4-hexoxybenzene
CID 67730040
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-4-butoxy-2,3-difluorobenzene
CID 67730090
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene (CID 67729736) is 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene is CCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
The InChIKey is OWNRXXJFYPVCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3O/c1-3-5-6-20-36-30-19-18-28(31(34)32(30)35)25-14-12-24(13-15-25)27-17-16-26(21-29(27)33)23-10-8-22(7-4-2)9-11-23/h12-19,21-23H,3-11,20H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene?
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene has a molecular weight of 494.64 g/mol, XLogP of 10.08, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene is sourced from PubChem (CID 67729736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).