2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane

C31H33F3O2 — CID 77344030

IUPAC2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C31H33F3O2/c1-3-5-6-18-35-29-17-15-26(30(33)31(29)34)23-11-9-22(10-12-23)25-14-13-24(19-27(25)32)28-16-8-21(7-4-2)20-36-28/h4,7,9-15,17,19,21,28H,3,5-6,8,16,18,20H2,1-2H3
InChIKeyLXAJXEWJKSJHFG-UHFFFAOYSA-N
MW494.60 g/mol
LogP9.05
Rot. Bonds9

About 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane

2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane (PubChem CID 77344030) has the molecular formula C31H33F3O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
PubChem CID77344030
Molecular FormulaC31H33F3O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
SMILESCC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C31H33F3O2/c1-3-5-6-18-35-29-17-15-26(30(33)31(29)34)23-11-9-22(10-12-23)25-14-13-24(19-27(25)32)28-16-8-21(7-4-2)20-36-28/h4,7,9-15,17,19,21,28H,3,5-6,8,16,18,20H2,1-2H3
InChIKeyLXAJXEWJKSJHFG-UHFFFAOYSA-N
XLogP9.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034
2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]-5-prop-1-enyloxane
CID 77344154
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344047
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344041
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-pentoxybenzene
CID 77345346
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octoxybenzene
CID 77345634
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732599
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737524
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
2-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734958
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane (CID 77344030) is 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane is CC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCC)c(F)c4F)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane?
The InChIKey is LXAJXEWJKSJHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O2/c1-3-5-6-18-35-29-17-15-26(30(33)31(29)34)23-11-9-22(10-12-23)25-14-13-24(19-27(25)32)28-16-8-21(7-4-2)20-36-28/h4,7,9-15,17,19,21,28H,3,5-6,8,16,18,20H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane?
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane has a molecular weight of 494.60 g/mol, XLogP of 9.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane is sourced from PubChem (CID 77344030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).