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

C35H43F3O — CID 67730257

IUPAC2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O/c1-3-5-6-7-8-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-26(16-18-28)29-19-20-30(32(36)24-29)27-13-11-25(10-4-2)12-14-27/h15-22,24-25,27H,3-14,23H2,1-2H3
InChIKeyRFMCCNLNNXWQMI-UHFFFAOYSA-N
MW536.72 g/mol
LogP11.25
Rot. Bonds13

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

2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene (PubChem CID 67730257) has the molecular formula C35H43F3O and a molecular weight of 536.72 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
PubChem CID67730257
Molecular FormulaC35H43F3O
Molecular Weight536.72 g/mol
Exact Mass536.33
IUPAC Name2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C35H43F3O/c1-3-5-6-7-8-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-26(16-18-28)29-19-20-30(32(36)24-29)27-13-11-25(10-4-2)12-14-27/h15-22,24-25,27H,3-14,23H2,1-2H3
InChIKeyRFMCCNLNNXWQMI-UHFFFAOYSA-N
XLogP11.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 511.25
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-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-nonoxybenzene
CID 67737967
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
2,3-difluoro-1-[4-[3-fluoro-4-(4-pent-3-enylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 77343540
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738142
1-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67738139
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene (CID 67730257) is 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(C4CCC(CCC)CC4)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene?
The InChIKey is RFMCCNLNNXWQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3O/c1-3-5-6-7-8-9-23-39-33-22-21-31(34(37)35(33)38)28-17-15-26(16-18-28)29-19-20-30(32(36)24-29)27-13-11-25(10-4-2)12-14-27/h15-22,24-25,27H,3-14,23H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene?
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene has a molecular weight of 536.72 g/mol, XLogP of 11.25, 13 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-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene is sourced from PubChem (CID 67730257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).