5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine

C25H29ClFNO2 — CID 59257074

IUPAC5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine
SMILESCCOc1ccc(-c2ccc(C3=CCC(C4CCC(C)CO4)CC3)c(F)c2Cl)cn1
InChIInChI=1S/C25H29ClFNO2/c1-3-29-23-13-9-19(14-28-23)20-10-11-21(25(27)24(20)26)17-5-7-18(8-6-17)22-12-4-16(2)15-30-22/h5,9-11,13-14,16,18,22H,3-4,6-8,12,15H2,1-2H3
InChIKeyRZYXYHBVBGXEPI-UHFFFAOYSA-N
MW429.96 g/mol
LogP6.94
Rot. Bonds5

About 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine

5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine (PubChem CID 59257074) has the molecular formula C25H29ClFNO2 and a molecular weight of 429.96 g/mol. Its IUPAC name is 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine.

Molecular Properties

Compound Name5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine
PubChem CID59257074
Molecular FormulaC25H29ClFNO2
Molecular Weight429.96 g/mol
Exact Mass429.19
IUPAC Name5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine
SMILESCCOc1ccc(-c2ccc(C3=CCC(C4CCC(C)CO4)CC3)c(F)c2Cl)cn1
InChIInChI=1S/C25H29ClFNO2/c1-3-29-23-13-9-19(14-28-23)20-10-11-21(25(27)24(20)26)17-5-7-18(8-6-17)22-12-4-16(2)15-30-22/h5,9-11,13-14,16,18,22H,3-4,6-8,12,15H2,1-2H3
InChIKeyRZYXYHBVBGXEPI-UHFFFAOYSA-N
XLogP6.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.96
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-chloro-2-fluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 89077083
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492
5-[2-chloro-3-fluoro-4-(oxiran-2-yl)phenyl]-2-(4-propylcyclohexen-1-yl)pyridine
CID 89077030
5-(3-chloro-4-ethoxy-2-fluorophenyl)-2-(4-propylcyclohexen-1-yl)pyridine
CID 59257202
[6-ethoxy-2-fluoro-3-[4-(4-methylcyclohexyl)cyclohexen-1-yl]phenyl]phosphane
CID 166903499
1-[4-(2-chloro-4-ethoxy-3-fluorophenyl)phenyl]-4-(4-ethenylcyclohexen-1-yl)-2,3-difluorobenzene
CID 59257281
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
2-[4-[4-[2,3-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-5-propyloxane
CID 155125121
2-[4-[3-fluoro-4-(2,3,4-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-(3-methylcyclobutyl)oxane
CID 166704296
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225
5-[4-[3-chloro-4-(4-ethylcyclohexyl)-2-fluorophenyl]cyclohex-3-en-1-yl]-2-methyloxane
CID 70842884

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine?
The IUPAC name of 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine (CID 59257074) is 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine.
What is the SMILES notation for 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine?
The canonical SMILES for 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine is CCOc1ccc(-c2ccc(C3=CCC(C4CCC(C)CO4)CC3)c(F)c2Cl)cn1.
What is the InChIKey of 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine?
The InChIKey is RZYXYHBVBGXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO2/c1-3-29-23-13-9-19(14-28-23)20-10-11-21(25(27)24(20)26)17-5-7-18(8-6-17)22-12-4-16(2)15-30-22/h5,9-11,13-14,16,18,22H,3-4,6-8,12,15H2,1-2H3.
What are the key properties of 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine?
5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine has a molecular weight of 429.96 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-fluoro-4-[4-(5-methyloxan-2-yl)cyclohexen-1-yl]phenyl]-2-ethoxypyridine is sourced from PubChem (CID 59257074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).