4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol

C22H13BrF2O2 — CID 130186605

IUPAC4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol
SMILESOc1cc(O)c(-c2c(F)cc(Br)c3ccccc23)cc1-c1ccccc1F
InChIInChI=1S/C22H13BrF2O2/c23-17-10-19(25)22(14-7-2-1-5-12(14)17)16-9-15(20(26)11-21(16)27)13-6-3-4-8-18(13)24/h1-11,26-27H
InChIKeyIJQKGOVJROVZPB-UHFFFAOYSA-N
MW427.24 g/mol
LogP6.63
Rot. Bonds2

About 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol

4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol (PubChem CID 130186605) has the molecular formula C22H13BrF2O2 and a molecular weight of 427.24 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol
PubChem CID130186605
Molecular FormulaC22H13BrF2O2
Molecular Weight427.24 g/mol
Exact Mass426.01
IUPAC Name4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol
SMILESOc1cc(O)c(-c2c(F)cc(Br)c3ccccc23)cc1-c1ccccc1F
InChIInChI=1S/C22H13BrF2O2/c23-17-10-19(25)22(14-7-2-1-5-12(14)17)16-9-15(20(26)11-21(16)27)13-6-3-4-8-18(13)24/h1-11,26-27H
InChIKeyIJQKGOVJROVZPB-UHFFFAOYSA-N
XLogP6.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol?
The IUPAC name of 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol (CID 130186605) is 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol.
What is the SMILES notation for 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol?
The canonical SMILES for 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol is Oc1cc(O)c(-c2c(F)cc(Br)c3ccccc23)cc1-c1ccccc1F.
What is the InChIKey of 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol?
The InChIKey is IJQKGOVJROVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrF2O2/c23-17-10-19(25)22(14-7-2-1-5-12(14)17)16-9-15(20(26)11-21(16)27)13-6-3-4-8-18(13)24/h1-11,26-27H.
What are the key properties of 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol?
4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol has a molecular weight of 427.24 g/mol, XLogP of 6.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoronaphthalen-1-yl)-6-(2-fluorophenyl)benzene-1,3-diol is sourced from PubChem (CID 130186605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).