2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane

C29H29F3O — CID 77344046

IUPAC2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
SMILESCC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-6-20-8-16-27(33-18-20)23-13-15-24(26(30)17-23)21-9-11-22(12-10-21)25-14-7-19(2)28(31)29(25)32/h3-4,7,9-15,17,20,27H,5-6,8,16,18H2,1-2H3
InChIKeyKBMGSGJYELMXKF-UHFFFAOYSA-N
MW450.54 g/mol
LogP8.57
Rot. Bonds6

About 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane

2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane (PubChem CID 77344046) has the molecular formula C29H29F3O and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
PubChem CID77344046
Molecular FormulaC29H29F3O
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
SMILESCC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C29H29F3O/c1-3-4-5-6-20-8-16-27(33-18-20)23-13-15-24(26(30)17-23)21-9-11-22(12-10-21)25-14-7-19(2)28(31)29(25)32/h3-4,7,9-15,17,20,27H,5-6,8,16,18H2,1-2H3
InChIKeyKBMGSGJYELMXKF-UHFFFAOYSA-N
XLogP8.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]oxane
CID 67732623
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-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluorophenyl]-5-pent-3-enyl-1,3-dioxane
CID 77344786
2-[4-[4-(2,3-difluoro-4-hex-3-enylphenyl)phenyl]-3-fluorophenyl]-5-pentyloxane
CID 77344059
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 67730829
CID 89045817
CID 89045817

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane (CID 77344046) is 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane is CC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(C)c(F)c4F)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?
The InChIKey is KBMGSGJYELMXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O/c1-3-4-5-6-20-8-16-27(33-18-20)23-13-15-24(26(30)17-23)21-9-11-22(12-10-21)25-14-7-19(2)28(31)29(25)32/h3-4,7,9-15,17,20,27H,5-6,8,16,18H2,1-2H3.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane?
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane has a molecular weight of 450.54 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane is sourced from PubChem (CID 77344046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).