6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile

C25H20ClFN4O — CID 66716191

IUPAC6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile
SMILESCN(C)Cc1ccc(Nc2c(C#N)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C25H20ClFN4O/c1-31(2)14-15-3-6-19(7-4-15)30-24-18(12-28)13-29-23-8-5-16(9-20(23)24)17-10-21(26)25(32)22(27)11-17/h3-11,13,32H,14H2,1-2H3,(H,29,30)
InChIKeyCEKGGQXKWPJWJK-UHFFFAOYSA-N
MW446.91 g/mol
LogP6.08
Rot. Bonds5

About 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile

6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile (PubChem CID 66716191) has the molecular formula C25H20ClFN4O and a molecular weight of 446.91 g/mol. Its IUPAC name is 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile
PubChem CID66716191
Molecular FormulaC25H20ClFN4O
Molecular Weight446.91 g/mol
Exact Mass446.13
IUPAC Name6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile
SMILESCN(C)Cc1ccc(Nc2c(C#N)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1
InChIInChI=1S/C25H20ClFN4O/c1-31(2)14-15-3-6-19(7-4-15)30-24-18(12-28)13-29-23-8-5-16(9-20(23)24)17-10-21(26)25(32)22(27)11-17/h3-11,13,32H,14H2,1-2H3,(H,29,30)
InChIKeyCEKGGQXKWPJWJK-UHFFFAOYSA-N
XLogP6.08
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile?
The IUPAC name of 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile (CID 66716191) is 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile?
The canonical SMILES for 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile is CN(C)Cc1ccc(Nc2c(C#N)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cc1.
What is the InChIKey of 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile?
The InChIKey is CEKGGQXKWPJWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O/c1-31(2)14-15-3-6-19(7-4-15)30-24-18(12-28)13-29-23-8-5-16(9-20(23)24)17-10-21(26)25(32)22(27)11-17/h3-11,13,32H,14H2,1-2H3,(H,29,30).
What are the key properties of 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile?
6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile has a molecular weight of 446.91 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[4-[(dimethylamino)methyl]anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 66716191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).