2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane

C29H36F4O3 — CID 58535601

IUPAC2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane
SMILESCCCC1CCC(c2ccc(-c3ccc(CCC4CCC(OCC)CO4)c(F)c3F)c(F)c2F)CO1
InChIInChI=1S/C29H36F4O3/c1-3-5-20-10-7-19(16-35-20)23-14-15-25(29(33)27(23)31)24-13-8-18(26(30)28(24)32)6-9-21-11-12-22(17-36-21)34-4-2/h8,13-15,19-22H,3-7,9-12,16-17H2,1-2H3
InChIKeyOBEBMEBHCYODPT-UHFFFAOYSA-N
MW508.60 g/mol
LogP7.49
Rot. Bonds9

About 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane

2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane (PubChem CID 58535601) has the molecular formula C29H36F4O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane.

Molecular Properties

Compound Name2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane
PubChem CID58535601
Molecular FormulaC29H36F4O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane
SMILESCCCC1CCC(c2ccc(-c3ccc(CCC4CCC(OCC)CO4)c(F)c3F)c(F)c2F)CO1
InChIInChI=1S/C29H36F4O3/c1-3-5-20-10-7-19(16-35-20)23-14-15-25(29(33)27(23)31)24-13-8-18(26(30)28(24)32)6-9-21-11-12-22(17-36-21)34-4-2/h8,13-15,19-22H,3-7,9-12,16-17H2,1-2H3
InChIKeyOBEBMEBHCYODPT-UHFFFAOYSA-N
XLogP7.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane?
The IUPAC name of 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane (CID 58535601) is 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane.
What is the SMILES notation for 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane?
The canonical SMILES for 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane is CCCC1CCC(c2ccc(-c3ccc(CCC4CCC(OCC)CO4)c(F)c3F)c(F)c2F)CO1.
What is the InChIKey of 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane?
The InChIKey is OBEBMEBHCYODPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4O3/c1-3-5-20-10-7-19(16-35-20)23-14-15-25(29(33)27(23)31)24-13-8-18(26(30)28(24)32)6-9-21-11-12-22(17-36-21)34-4-2/h8,13-15,19-22H,3-7,9-12,16-17H2,1-2H3.
What are the key properties of 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane?
2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane has a molecular weight of 508.60 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]-5-ethoxyoxane is sourced from PubChem (CID 58535601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).