4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile

C31H29F6NO — CID 20654236

IUPAC4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile
SMILESCCCCCC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C31H29F6NO/c1-2-3-4-5-19-6-10-21(11-7-19)22-14-25(32)29(26(33)15-22)23-16-27(34)30(28(35)17-23)31(36,37)39-24-12-8-20(18-38)9-13-24/h8-9,12-17,19,21H,2-7,10-11H2,1H3
InChIKeyONROVQJHLMTBMN-UHFFFAOYSA-N
MW545.57 g/mol
LogP9.76
Rot. Bonds9

About 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile

4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile (PubChem CID 20654236) has the molecular formula C31H29F6NO and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile
PubChem CID20654236
Molecular FormulaC31H29F6NO
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile
SMILESCCCCCC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C31H29F6NO/c1-2-3-4-5-19-6-10-21(11-7-19)22-14-25(32)29(26(33)15-22)23-16-27(34)30(28(35)17-23)31(36,37)39-24-12-8-20(18-38)9-13-24/h8-9,12-17,19,21H,2-7,10-11H2,1H3
InChIKeyONROVQJHLMTBMN-UHFFFAOYSA-N
XLogP9.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile?
The IUPAC name of 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile (CID 20654236) is 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile is CCCCCC1CCC(c2cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(C#N)cc4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile?
The InChIKey is ONROVQJHLMTBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6NO/c1-2-3-4-5-19-6-10-21(11-7-19)22-14-25(32)29(26(33)15-22)23-16-27(34)30(28(35)17-23)31(36,37)39-24-12-8-20(18-38)9-13-24/h8-9,12-17,19,21H,2-7,10-11H2,1H3.
What are the key properties of 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile?
4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile has a molecular weight of 545.57 g/mol, XLogP of 9.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile is sourced from PubChem (CID 20654236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).