7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene

C28H24F4O — CID 139849942

IUPAC7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene
SMILESCCCCCCc1ccc(-c2ccc3c(c2)C=CC2(c4cc(F)c(F)c(F)c4)OC32F)cc1
InChIInChI=1S/C28H24F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-12-23-21(15-20)13-14-27(28(23,32)33-27)22-16-24(29)26(31)25(30)17-22/h7-17H,2-6H2,1H3
InChIKeyTXUDIHXJDXMIQZ-UHFFFAOYSA-N
MW452.49 g/mol
LogP7.97
Rot. Bonds7

About 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene

7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene (PubChem CID 139849942) has the molecular formula C28H24F4O and a molecular weight of 452.49 g/mol. Its IUPAC name is 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene.

Molecular Properties

Compound Name7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene
PubChem CID139849942
Molecular FormulaC28H24F4O
Molecular Weight452.49 g/mol
Exact Mass452.18
IUPAC Name7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene
SMILESCCCCCCc1ccc(-c2ccc3c(c2)C=CC2(c4cc(F)c(F)c(F)c4)OC32F)cc1
InChIInChI=1S/C28H24F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-12-23-21(15-20)13-14-27(28(23,32)33-27)22-16-24(29)26(31)25(30)17-22/h7-17H,2-6H2,1H3
InChIKeyTXUDIHXJDXMIQZ-UHFFFAOYSA-N
XLogP7.97
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-6-(4-pentylphenyl)naphthalen-2-one
CID 139850097
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
5-[4-[4-(4-butylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 157287017
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159306638
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021

Frequently Asked Questions

What is the IUPAC name of 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
The IUPAC name of 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene (CID 139849942) is 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene.
What is the SMILES notation for 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
The canonical SMILES for 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene is CCCCCCc1ccc(-c2ccc3c(c2)C=CC2(c4cc(F)c(F)c(F)c4)OC32F)cc1.
What is the InChIKey of 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
The InChIKey is TXUDIHXJDXMIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-12-23-21(15-20)13-14-27(28(23,32)33-27)22-16-24(29)26(31)25(30)17-22/h7-17H,2-6H2,1H3.
What are the key properties of 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene has a molecular weight of 452.49 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7b-fluoro-5-(4-hexylphenyl)-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene is sourced from PubChem (CID 139849942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).