3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine

C24H25ClF2N2O2 — CID 123512338

IUPAC3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine
SMILESCCCOc1ccc(Cc2cc(-c3cccc(Cl)c3)c(OC(F)F)nc2CCC)cn1
InChIInChI=1S/C24H25ClF2N2O2/c1-3-6-21-18(12-16-9-10-22(28-15-16)30-11-4-2)14-20(23(29-21)31-24(26)27)17-7-5-8-19(25)13-17/h5,7-10,13-15,24H,3-4,6,11-12H2,1-2H3
InChIKeyLCWDVVUULCCDCN-UHFFFAOYSA-N
MW446.93 g/mol
LogP6.73
Rot. Bonds10

About 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine

3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine (PubChem CID 123512338) has the molecular formula C24H25ClF2N2O2 and a molecular weight of 446.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine
PubChem CID123512338
Molecular FormulaC24H25ClF2N2O2
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine
SMILESCCCOc1ccc(Cc2cc(-c3cccc(Cl)c3)c(OC(F)F)nc2CCC)cn1
InChIInChI=1S/C24H25ClF2N2O2/c1-3-6-21-18(12-16-9-10-22(28-15-16)30-11-4-2)14-20(23(29-21)31-24(26)27)17-7-5-8-19(25)13-17/h5,7-10,13-15,24H,3-4,6,11-12H2,1-2H3
InChIKeyLCWDVVUULCCDCN-UHFFFAOYSA-N
XLogP6.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine?
The IUPAC name of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine (CID 123512338) is 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine?
The canonical SMILES for 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine is CCCOc1ccc(Cc2cc(-c3cccc(Cl)c3)c(OC(F)F)nc2CCC)cn1.
What is the InChIKey of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine?
The InChIKey is LCWDVVUULCCDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N2O2/c1-3-6-21-18(12-16-9-10-22(28-15-16)30-11-4-2)14-20(23(29-21)31-24(26)27)17-7-5-8-19(25)13-17/h5,7-10,13-15,24H,3-4,6,11-12H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine?
3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine has a molecular weight of 446.93 g/mol, XLogP of 6.73, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(difluoromethoxy)-5-[(6-propoxy-3-pyridinyl)methyl]-6-propylpyridine is sourced from PubChem (CID 123512338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).