2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine

C22H25ClFNO — CID 59257390

IUPAC2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine
SMILESCCCc1ccc(C2CC=C(c3ccc(OCC)c(Cl)c3F)CC2)nc1
InChIInChI=1S/C22H25ClFNO/c1-3-5-15-6-12-19(25-14-15)17-9-7-16(8-10-17)18-11-13-20(26-4-2)21(23)22(18)24/h6-7,11-14,17H,3-5,8-10H2,1-2H3
InChIKeyLFHKGZCUQCUQFH-UHFFFAOYSA-N
MW373.90 g/mol
LogP6.58
Rot. Bonds6

About 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine

2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine (PubChem CID 59257390) has the molecular formula C22H25ClFNO and a molecular weight of 373.90 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine
PubChem CID59257390
Molecular FormulaC22H25ClFNO
Molecular Weight373.90 g/mol
Exact Mass373.16
IUPAC Name2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine
SMILESCCCc1ccc(C2CC=C(c3ccc(OCC)c(Cl)c3F)CC2)nc1
InChIInChI=1S/C22H25ClFNO/c1-3-5-15-6-12-19(25-14-15)17-9-7-16(8-10-17)18-11-13-20(26-4-2)21(23)22(18)24/h6-7,11-14,17H,3-5,8-10H2,1-2H3
InChIKeyLFHKGZCUQCUQFH-UHFFFAOYSA-N
XLogP6.58
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.90
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
The IUPAC name of 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine (CID 59257390) is 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine.
What is the SMILES notation for 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
The canonical SMILES for 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine is CCCc1ccc(C2CC=C(c3ccc(OCC)c(Cl)c3F)CC2)nc1.
What is the InChIKey of 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
The InChIKey is LFHKGZCUQCUQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO/c1-3-5-15-6-12-19(25-14-15)17-9-7-16(8-10-17)18-11-13-20(26-4-2)21(23)22(18)24/h6-7,11-14,17H,3-5,8-10H2,1-2H3.
What are the key properties of 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine?
2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine has a molecular weight of 373.90 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-ethoxy-2-fluorophenyl)cyclohex-3-en-1-yl]-5-propylpyridine is sourced from PubChem (CID 59257390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).