2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane

C26H33F3O2 — CID 126764815

IUPAC2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)OC1
InChIInChI=1S/C26H33F3O2/c1-3-5-6-7-8-9-18-10-14-23(31-17-18)19-11-12-20(22(27)16-19)21-13-15-24(30-4-2)26(29)25(21)28/h11-13,15-16,18,23H,3-10,14,17H2,1-2H3
InChIKeyBIIRABDDCQIITB-UHFFFAOYSA-N
MW434.54 g/mol
LogP8.00
Rot. Bonds10

About 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane

2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane (PubChem CID 126764815) has the molecular formula C26H33F3O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane.

Molecular Properties

Compound Name2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
PubChem CID126764815
Molecular FormulaC26H33F3O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)OC1
InChIInChI=1S/C26H33F3O2/c1-3-5-6-7-8-9-18-10-14-23(31-17-18)19-11-12-20(22(27)16-19)21-13-15-24(30-4-2)26(29)25(21)28/h11-13,15-16,18,23H,3-10,14,17H2,1-2H3
InChIKeyBIIRABDDCQIITB-UHFFFAOYSA-N
XLogP8.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butoxy-2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]oxane
CID 126764777
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344041
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-pentyloxane;2-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-propoxyoxane;5-butyl-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane;5-butyl-2-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]oxane;5-butyl-2-[4-(2,3-difluoro-4-propoxyphenyl)-3-fluorophenyl]oxane;2-[4-(2,3-difluoro-4-methylphenyl)-3-fluorophenyl]-5-propoxyoxane;2-[4-(2,3-difluoro-4-pentylphenyl)-3-fluorophenyl]-5-propoxyoxane;2-[4-(2,3-difluoro-4-propylphenyl)-3-fluorophenyl]-5-propoxyoxane;2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-pentyloxane;2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-propoxyoxane
CID 157244412
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344047
CID 89045817
CID 89045817
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
5-butoxy-2-[4-(2,3-difluoro-4-methoxyphenyl)-3-fluorophenyl]oxane
CID 126764785

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane?
The IUPAC name of 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane (CID 126764815) is 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane.
What is the SMILES notation for 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane?
The canonical SMILES for 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane is CCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)OC1.
What is the InChIKey of 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane?
The InChIKey is BIIRABDDCQIITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3O2/c1-3-5-6-7-8-9-18-10-14-23(31-17-18)19-11-12-20(22(27)16-19)21-13-15-24(30-4-2)26(29)25(21)28/h11-13,15-16,18,23H,3-10,14,17H2,1-2H3.
What are the key properties of 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane?
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane has a molecular weight of 434.54 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane is sourced from PubChem (CID 126764815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).