3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile

C22H13Br2FN2O3 — CID 13064205

IUPAC3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(Cc2cc(F)cc(Cc3cc(C#N)cc(Br)c3O)c2O)c1
InChIInChI=1S/C22H13Br2FN2O3/c23-18-3-11(9-26)1-13(21(18)29)5-15-7-17(25)8-16(20(15)28)6-14-2-12(10-27)4-19(24)22(14)30/h1-4,7-8,28-30H,5-6H2
InChIKeyDENJNRJMWLBFCG-UHFFFAOYSA-N
MW532.16 g/mol
LogP5.39
Rot. Bonds4

About 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile

3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile (PubChem CID 13064205) has the molecular formula C22H13Br2FN2O3 and a molecular weight of 532.16 g/mol. Its IUPAC name is 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
PubChem CID13064205
Molecular FormulaC22H13Br2FN2O3
Molecular Weight532.16 g/mol
Exact Mass529.93
IUPAC Name3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile
SMILESN#Cc1cc(Br)c(O)c(Cc2cc(F)cc(Cc3cc(C#N)cc(Br)c3O)c2O)c1
InChIInChI=1S/C22H13Br2FN2O3/c23-18-3-11(9-26)1-13(21(18)29)5-15-7-17(25)8-16(20(15)28)6-14-2-12(10-27)4-19(24)22(14)30/h1-4,7-8,28-30H,5-6H2
InChIKeyDENJNRJMWLBFCG-UHFFFAOYSA-N
XLogP5.39
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.16
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile (CID 13064205) is 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile is N#Cc1cc(Br)c(O)c(Cc2cc(F)cc(Cc3cc(C#N)cc(Br)c3O)c2O)c1.
What is the InChIKey of 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
The InChIKey is DENJNRJMWLBFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br2FN2O3/c23-18-3-11(9-26)1-13(21(18)29)5-15-7-17(25)8-16(20(15)28)6-14-2-12(10-27)4-19(24)22(14)30/h1-4,7-8,28-30H,5-6H2.
What are the key properties of 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile?
3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile has a molecular weight of 532.16 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[3-[(3-bromo-5-cyano-2-hydroxyphenyl)methyl]-5-fluoro-2-hydroxyphenyl]methyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 13064205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).