2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane

C28H32F4O2 — CID 76816033

IUPAC2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)CO1
InChIInChI=1S/C28H32F4O2/c1-3-5-17-7-14-24(34-15-17)23-13-12-22(27(31)28(23)32)21-11-10-20(25(29)26(21)30)18-8-9-19(6-4-2)33-16-18/h4,6,10-13,17-19,24H,3,5,7-9,14-16H2,1-2H3
InChIKeyMAUNBHXDOCELEL-UHFFFAOYSA-N
MW476.55 g/mol
LogP8.02
Rot. Bonds6

About 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane

2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane (PubChem CID 76816033) has the molecular formula C28H32F4O2 and a molecular weight of 476.55 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
PubChem CID76816033
Molecular FormulaC28H32F4O2
Molecular Weight476.55 g/mol
Exact Mass476.23
IUPAC Name2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)CO1
InChIInChI=1S/C28H32F4O2/c1-3-5-17-7-14-24(34-15-17)23-13-12-22(27(31)28(23)32)21-11-10-20(25(29)26(21)30)18-8-9-19(6-4-2)33-16-18/h4,6,10-13,17-19,24H,3,5,7-9,14-16H2,1-2H3
InChIKeyMAUNBHXDOCELEL-UHFFFAOYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535326
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 126765211
2-[4-[2,3-difluoro-4-[2-(5-prop-1-enyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 76816050
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344348
2-[2,3-difluoro-4-(4-fluorophenyl)phenyl]-5-propyloxane
CID 118593500
2-[2,3-difluoro-4-(2-fluoro-4-methylphenyl)phenyl]-5-propyloxane
CID 126764970
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
2-[4-[4-(4-ethenyl-2-fluorophenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535568
2-[4-[2,3-difluoro-4-[2-(5-propyloxan-2-yl)ethyl]phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535615
5-but-3-enyl-2-[2-[4-[2,3-difluoro-4-(6-propyloxan-3-yl)phenyl]-2,3-difluorophenyl]ethyl]oxane
CID 58535518
5-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 67734069
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344365

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The IUPAC name of 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane (CID 76816033) is 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane is CC=CC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CO4)c(F)c3F)c(F)c2F)CO1.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
The InChIKey is MAUNBHXDOCELEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O2/c1-3-5-17-7-14-24(34-15-17)23-13-12-22(27(31)28(23)32)21-11-10-20(25(29)26(21)30)18-8-9-19(6-4-2)33-16-18/h4,6,10-13,17-19,24H,3,5,7-9,14-16H2,1-2H3.
What are the key properties of 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane?
2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane has a molecular weight of 476.55 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-(6-prop-1-enyloxan-3-yl)phenyl]-2,3-difluorophenyl]-5-propyloxane is sourced from PubChem (CID 76816033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).