3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene

C27H23F5O — CID 139961395

IUPAC3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(OC)c(F)c4F)cc3CC2)c(F)c1F
InChIInChI=1S/C27H23F5O/c1-3-4-5-15-8-9-19(25(30)24(15)29)17-7-6-16-13-21(22(28)14-18(16)12-17)20-10-11-23(33-2)27(32)26(20)31/h8-14H,3-7H2,1-2H3
InChIKeyNZGXKWCZRFWNDQ-UHFFFAOYSA-N
MW458.47 g/mol
LogP7.89
Rot. Bonds6

About 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene

3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene (PubChem CID 139961395) has the molecular formula C27H23F5O and a molecular weight of 458.47 g/mol. Its IUPAC name is 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene
PubChem CID139961395
Molecular FormulaC27H23F5O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(OC)c(F)c4F)cc3CC2)c(F)c1F
InChIInChI=1S/C27H23F5O/c1-3-4-5-15-8-9-19(25(30)24(15)29)17-7-6-16-13-21(22(28)14-18(16)12-17)20-10-11-23(33-2)27(32)26(20)31/h8-14H,3-7H2,1-2H3
InChIKeyNZGXKWCZRFWNDQ-UHFFFAOYSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960432
3-(2,3-difluoro-4-propylphenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961178
3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961104
3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961426
6-fluoro-3-(2-fluoro-4-pentylphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 139961212
7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-3-pentyl-1,2-dihydronaphthalene
CID 139961245
3-(4-butyl-2,3-difluorophenyl)-7-ethyl-8-fluoro-1,2-dihydronaphthalene
CID 139960469
6-(2,3-difluoro-4-methoxyphenyl)-2-(4-ethyl-2,3-difluorophenyl)-7-fluoro-1,4-dihydronaphthalene
CID 139961587
3-(4-ethyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961429
3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960444
6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
CID 139961109
2-(4-butyl-2-fluorophenyl)-6-(2,3-difluoro-4-methoxyphenyl)-5-fluoro-1,4-dihydronaphthalene
CID 139960733

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene?
The IUPAC name of 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene (CID 139961395) is 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene.
What is the SMILES notation for 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene?
The canonical SMILES for 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene is CCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(OC)c(F)c4F)cc3CC2)c(F)c1F.
What is the InChIKey of 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene?
The InChIKey is NZGXKWCZRFWNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5O/c1-3-4-5-15-8-9-19(25(30)24(15)29)17-7-6-16-13-21(22(28)14-18(16)12-17)20-10-11-23(33-2)27(32)26(20)31/h8-14H,3-7H2,1-2H3.
What are the key properties of 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene?
3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene has a molecular weight of 458.47 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene is sourced from PubChem (CID 139961395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).