3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine

C30H43F2NO — CID 70797855

IUPAC3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine
SMILESCCCCCC1CCC(C2CCC(C3=CC=C(c4ccc(CCC)c(F)c4F)CN3)CO2)CC1
InChIInChI=1S/C30H43F2NO/c1-3-5-6-8-21-9-11-22(12-10-21)28-18-15-25(20-34-28)27-17-14-24(19-33-27)26-16-13-23(7-4-2)29(31)30(26)32/h13-14,16-17,21-22,25,28,33H,3-12,15,18-20H2,1-2H3
InChIKeySOAICMULCANZFX-UHFFFAOYSA-N
MW471.68 g/mol
LogP7.97
Rot. Bonds9

About 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine

3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine (PubChem CID 70797855) has the molecular formula C30H43F2NO and a molecular weight of 471.68 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine
PubChem CID70797855
Molecular FormulaC30H43F2NO
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Name3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine
SMILESCCCCCC1CCC(C2CCC(C3=CC=C(c4ccc(CCC)c(F)c4F)CN3)CO2)CC1
InChIInChI=1S/C30H43F2NO/c1-3-5-6-8-21-9-11-22(12-10-21)28-18-15-25(20-34-28)27-17-14-24(19-33-27)26-16-13-23(7-4-2)29(31)30(26)32/h13-14,16-17,21-22,25,28,33H,3-12,15,18-20H2,1-2H3
InChIKeySOAICMULCANZFX-UHFFFAOYSA-N
XLogP7.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 57.97
H-Bond Donors ≤ 51
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 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine?
The IUPAC name of 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine (CID 70797855) is 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine.
What is the SMILES notation for 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine?
The canonical SMILES for 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine is CCCCCC1CCC(C2CCC(C3=CC=C(c4ccc(CCC)c(F)c4F)CN3)CO2)CC1.
What is the InChIKey of 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine?
The InChIKey is SOAICMULCANZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F2NO/c1-3-5-6-8-21-9-11-22(12-10-21)28-18-15-25(20-34-28)27-17-14-24(19-33-27)26-16-13-23(7-4-2)29(31)30(26)32/h13-14,16-17,21-22,25,28,33H,3-12,15,18-20H2,1-2H3.
What are the key properties of 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine?
3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine has a molecular weight of 471.68 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-propylphenyl)-6-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,2-dihydropyridine is sourced from PubChem (CID 70797855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).