2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene

C33H22F6 — CID 87933948

IUPAC2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
SMILESC=CCCc1ccc2cc(-c3cc(F)c(-c4ccc(-c5ccccc5C(F)(F)F)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C33H22F6/c1-2-3-6-20-9-10-22-16-23(12-11-21(22)15-20)25-18-30(35)32(31(36)19-25)24-13-14-27(29(34)17-24)26-7-4-5-8-28(26)33(37,38)39/h2,4-5,7-19H,1,3,6H2
InChIKeyJPUFVGNPZOJUDB-UHFFFAOYSA-N
MW532.53 g/mol
LogP10.40
Rot. Bonds6

About 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene

2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene (PubChem CID 87933948) has the molecular formula C33H22F6 and a molecular weight of 532.53 g/mol. Its IUPAC name is 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
PubChem CID87933948
Molecular FormulaC33H22F6
Molecular Weight532.53 g/mol
Exact Mass532.16
IUPAC Name2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene
SMILESC=CCCc1ccc2cc(-c3cc(F)c(-c4ccc(-c5ccccc5C(F)(F)F)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C33H22F6/c1-2-3-6-20-9-10-22-16-23(12-11-21(22)15-20)25-18-30(35)32(31(36)19-25)24-13-14-27(29(34)17-24)26-7-4-5-8-28(26)33(37,38)39/h2,4-5,7-19H,1,3,6H2
InChIKeyJPUFVGNPZOJUDB-UHFFFAOYSA-N
XLogP10.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
The IUPAC name of 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene (CID 87933948) is 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
The canonical SMILES for 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene is C=CCCc1ccc2cc(-c3cc(F)c(-c4ccc(-c5ccccc5C(F)(F)F)c(F)c4)c(F)c3)ccc2c1.
What is the InChIKey of 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
The InChIKey is JPUFVGNPZOJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6/c1-2-3-6-20-9-10-22-16-23(12-11-21(22)15-20)25-18-30(35)32(31(36)19-25)24-13-14-27(29(34)17-24)26-7-4-5-8-28(26)33(37,38)39/h2,4-5,7-19H,1,3,6H2.
What are the key properties of 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene?
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene has a molecular weight of 532.53 g/mol, XLogP of 10.40, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-[2-(trifluoromethyl)phenyl]phenyl]phenyl]naphthalene is sourced from PubChem (CID 87933948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).