2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine

C27H29F2NO — CID 67968512

IUPAC2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine
SMILESCCCc1ccc(C2CCC(c3ccc(-c4ccc(CC)c(F)c4F)cc3)CO2)nc1
InChIInChI=1S/C27H29F2NO/c1-3-5-18-6-14-24(30-16-18)25-15-12-22(17-31-25)20-7-9-21(10-8-20)23-13-11-19(4-2)26(28)27(23)29/h6-11,13-14,16,22,25H,3-5,12,15,17H2,1-2H3
InChIKeyNDTULACVTHGWQB-UHFFFAOYSA-N
MW421.53 g/mol
LogP7.18
Rot. Bonds6

About 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine

2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine (PubChem CID 67968512) has the molecular formula C27H29F2NO and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine.

Molecular Properties

Compound Name2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine
PubChem CID67968512
Molecular FormulaC27H29F2NO
Molecular Weight421.53 g/mol
Exact Mass421.22
IUPAC Name2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine
SMILESCCCc1ccc(C2CCC(c3ccc(-c4ccc(CC)c(F)c4F)cc3)CO2)nc1
InChIInChI=1S/C27H29F2NO/c1-3-5-18-6-14-24(30-16-18)25-15-12-22(17-31-25)20-7-9-21(10-8-20)23-13-11-19(4-2)26(28)27(23)29/h6-11,13-14,16,22,25H,3-5,12,15,17H2,1-2H3
InChIKeyNDTULACVTHGWQB-UHFFFAOYSA-N
XLogP7.18
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine?
The IUPAC name of 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine (CID 67968512) is 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine.
What is the SMILES notation for 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine?
The canonical SMILES for 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine is CCCc1ccc(C2CCC(c3ccc(-c4ccc(CC)c(F)c4F)cc3)CO2)nc1.
What is the InChIKey of 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine?
The InChIKey is NDTULACVTHGWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO/c1-3-5-18-6-14-24(30-16-18)25-15-12-22(17-31-25)20-7-9-21(10-8-20)23-13-11-19(4-2)26(28)27(23)29/h6-11,13-14,16,22,25H,3-5,12,15,17H2,1-2H3.
What are the key properties of 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine?
2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine has a molecular weight of 421.53 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-ethyl-2,3-difluorophenyl)phenyl]oxan-2-yl]-5-propylpyridine is sourced from PubChem (CID 67968512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).