4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile

C33H18BrF2N3O4 — CID 143744829

IUPAC4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile
SMILESN#Cc1cc(-c2ccc(O)c(F)c2)cc2cc(O)ccc12.N#Cc1cc(O)cc2c(Br)cc(-c3ccc(O)c(F)c3)nc12
InChIInChI=1S/C17H10FNO2.C16H8BrFN2O2/c18-16-8-10(1-4-17(16)21)11-5-12-7-14(20)2-3-15(12)13(6-11)9-19;17-12-6-14(8-1-2-15(22)13(18)4-8)20-16-9(7-19)3-10(21)5-11(12)16/h1-8,20-21H;1-6,21-22H
InChIKeyWXPOSJNBIWJDFE-UHFFFAOYSA-N
MW638.42 g/mol
LogP8.02
Rot. Bonds2

About 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile

4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile (PubChem CID 143744829) has the molecular formula C33H18BrF2N3O4 and a molecular weight of 638.42 g/mol. Its IUPAC name is 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile
PubChem CID143744829
Molecular FormulaC33H18BrF2N3O4
Molecular Weight638.42 g/mol
Exact Mass637.04
IUPAC Name4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile
SMILESN#Cc1cc(-c2ccc(O)c(F)c2)cc2cc(O)ccc12.N#Cc1cc(O)cc2c(Br)cc(-c3ccc(O)c(F)c3)nc12
InChIInChI=1S/C17H10FNO2.C16H8BrFN2O2/c18-16-8-10(1-4-17(16)21)11-5-12-7-14(20)2-3-15(12)13(6-11)9-19;17-12-6-14(8-1-2-15(22)13(18)4-8)20-16-9(7-19)3-10(21)5-11(12)16/h1-8,20-21H;1-6,21-22H
InChIKeyWXPOSJNBIWJDFE-UHFFFAOYSA-N
XLogP8.02
TPSA141.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.42
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile?
The IUPAC name of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile (CID 143744829) is 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile.
What is the SMILES notation for 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile?
The canonical SMILES for 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile is N#Cc1cc(-c2ccc(O)c(F)c2)cc2cc(O)ccc12.N#Cc1cc(O)cc2c(Br)cc(-c3ccc(O)c(F)c3)nc12.
What is the InChIKey of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile?
The InChIKey is WXPOSJNBIWJDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO2.C16H8BrFN2O2/c18-16-8-10(1-4-17(16)21)11-5-12-7-14(20)2-3-15(12)13(6-11)9-19;17-12-6-14(8-1-2-15(22)13(18)4-8)20-16-9(7-19)3-10(21)5-11(12)16/h1-8,20-21H;1-6,21-22H.
What are the key properties of 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile?
4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile has a molecular weight of 638.42 g/mol, XLogP of 8.02, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-8-carbonitrile;3-(3-fluoro-4-hydroxyphenyl)-6-hydroxynaphthalene-1-carbonitrile is sourced from PubChem (CID 143744829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).