2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine

C38H33F10NO — CID 76772411

IUPAC2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)=C(F)c4cc(F)c(C(F)(F)Oc5cc(C)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C38H33F10NO/c1-3-4-5-6-21-7-9-22(10-8-21)23-11-12-32(49-19-23)24-14-27(39)33(28(40)15-24)37(46)36(45)25-16-29(41)34(30(42)17-25)38(47,48)50-26-13-20(2)35(44)31(43)18-26/h11-19,21-22H,3-10H2,1-2H3
InChIKeyNIFABFHCTFHYHW-UHFFFAOYSA-N
MW709.67 g/mol
LogP12.64
Rot. Bonds11

About 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine

2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 76772411) has the molecular formula C38H33F10NO and a molecular weight of 709.67 g/mol. Its IUPAC name is 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID76772411
Molecular FormulaC38H33F10NO
Molecular Weight709.67 g/mol
Exact Mass709.24
IUPAC Name2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)=C(F)c4cc(F)c(C(F)(F)Oc5cc(C)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C38H33F10NO/c1-3-4-5-6-21-7-9-22(10-8-21)23-11-12-32(49-19-23)24-14-27(39)33(28(40)15-24)37(46)36(45)25-16-29(41)34(30(42)17-25)38(47,48)50-26-13-20(2)35(44)31(43)18-26/h11-19,21-22H,3-10H2,1-2H3
InChIKeyNIFABFHCTFHYHW-UHFFFAOYSA-N
XLogP12.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.67
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 76772411) is 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)=C(F)c4cc(F)c(C(F)(F)Oc5cc(C)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is NIFABFHCTFHYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F10NO/c1-3-4-5-6-21-7-9-22(10-8-21)23-11-12-32(49-19-23)24-14-27(39)33(28(40)15-24)37(46)36(45)25-16-29(41)34(30(42)17-25)38(47,48)50-26-13-20(2)35(44)31(43)18-26/h11-19,21-22H,3-10H2,1-2H3.
What are the key properties of 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 709.67 g/mol, XLogP of 12.64, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(3,4-difluoro-5-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 76772411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).