5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane

C30H29F3O2 — CID 67732420

IUPAC5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC=C)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C30H29F3O2/c1-3-5-6-20-7-15-27(35-19-20)23-12-13-24(26(31)18-23)21-8-10-22(11-9-21)25-14-16-28(34-17-4-2)30(33)29(25)32/h3-4,8-14,16,18,20,27H,1-2,5-7,15,17,19H2
InChIKeySJJXKUMMKGTHFS-UHFFFAOYSA-N
MW478.55 g/mol
LogP8.44
Rot. Bonds9

About 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane (PubChem CID 67732420) has the molecular formula C30H29F3O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
PubChem CID67732420
Molecular FormulaC30H29F3O2
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC=C)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C30H29F3O2/c1-3-5-6-20-7-15-27(35-19-20)23-12-13-24(26(31)18-23)21-8-10-22(11-9-21)25-14-16-28(34-17-4-2)30(33)29(25)32/h3-4,8-14,16,18,20,27H,1-2,5-7,15,17,19H2
InChIKeySJJXKUMMKGTHFS-UHFFFAOYSA-N
XLogP8.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 58.44
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

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
2-[4-[4-[2,3-difluoro-4-[(E)-pent-2-enoxy]phenyl]phenyl]-3-fluorophenyl]-5-pentyloxane
CID 67732465
CID 89045817
CID 89045817
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021175
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)-3-fluorophenyl]-5-(ethoxymethyl)oxane
CID 126764826
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
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
CID 58021190
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
2-[4-[4-(2,3-difluoro-4-methylphenyl)phenyl]-3-fluorophenyl]-5-pent-3-enyloxane
CID 77344046

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane?
The IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane (CID 67732420) is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCC=C)c(F)c4F)cc3)c(F)c2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane?
The InChIKey is SJJXKUMMKGTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O2/c1-3-5-6-20-7-15-27(35-19-20)23-12-13-24(26(31)18-23)21-8-10-22(11-9-21)25-14-16-28(34-17-4-2)30(33)29(25)32/h3-4,8-14,16,18,20,27H,1-2,5-7,15,17,19H2.
What are the key properties of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane?
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane has a molecular weight of 478.55 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane is sourced from PubChem (CID 67732420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).