2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine

C29H31ClFN — CID 59257242

IUPAC2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(C3CC=C(c4ccc(CCC)c(F)c4Cl)CC3)cc2)nc1
InChIInChI=1S/C29H31ClFN/c1-3-5-20-7-18-27(32-19-20)24-14-10-22(11-15-24)21-8-12-23(13-9-21)26-17-16-25(6-4-2)29(31)28(26)30/h7,10-12,14-19,21H,3-6,8-9,13H2,1-2H3
InChIKeyLGPQMVGQSGILAD-UHFFFAOYSA-N
MW448.03 g/mol
LogP8.80
Rot. Bonds7

About 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine

2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine (PubChem CID 59257242) has the molecular formula C29H31ClFN and a molecular weight of 448.03 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine
PubChem CID59257242
Molecular FormulaC29H31ClFN
Molecular Weight448.03 g/mol
Exact Mass447.21
IUPAC Name2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine
SMILESCCCc1ccc(-c2ccc(C3CC=C(c4ccc(CCC)c(F)c4Cl)CC3)cc2)nc1
InChIInChI=1S/C29H31ClFN/c1-3-5-20-7-18-27(32-19-20)24-14-10-22(11-15-24)21-8-12-23(13-9-21)26-17-16-25(6-4-2)29(31)28(26)30/h7,10-12,14-19,21H,3-6,8-9,13H2,1-2H3
InChIKeyLGPQMVGQSGILAD-UHFFFAOYSA-N
XLogP8.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.03
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine?
The IUPAC name of 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine (CID 59257242) is 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine.
What is the SMILES notation for 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine?
The canonical SMILES for 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine is CCCc1ccc(-c2ccc(C3CC=C(c4ccc(CCC)c(F)c4Cl)CC3)cc2)nc1.
What is the InChIKey of 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine?
The InChIKey is LGPQMVGQSGILAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN/c1-3-5-20-7-18-27(32-19-20)24-14-10-22(11-15-24)21-8-12-23(13-9-21)26-17-16-25(6-4-2)29(31)28(26)30/h7,10-12,14-19,21H,3-6,8-9,13H2,1-2H3.
What are the key properties of 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine?
2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine has a molecular weight of 448.03 g/mol, XLogP of 8.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chloro-3-fluoro-4-propylphenyl)cyclohex-3-en-1-yl]phenyl]-5-propylpyridine is sourced from PubChem (CID 59257242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).