4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide

C25H20ClN3O4 — CID 66715099

IUPAC4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
SMILESCOc1cc(-c2ccc3ncc(C(C)=O)c(Nc4ccc(C(N)=O)cc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C25H20ClN3O4/c1-13(30)19-12-28-21-8-5-15(16-10-20(26)24(31)22(11-16)33-2)9-18(21)23(19)29-17-6-3-14(4-7-17)25(27)32/h3-12,31H,1-2H3,(H2,27,32)(H,28,29)
InChIKeyCSFBQJGWYSZHEA-UHFFFAOYSA-N
MW461.91 g/mol
LogP5.31
Rot. Bonds6

About 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide

4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide (PubChem CID 66715099) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
PubChem CID66715099
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide
SMILESCOc1cc(-c2ccc3ncc(C(C)=O)c(Nc4ccc(C(N)=O)cc4)c3c2)cc(Cl)c1O
InChIInChI=1S/C25H20ClN3O4/c1-13(30)19-12-28-21-8-5-15(16-10-20(26)24(31)22(11-16)33-2)9-18(21)23(19)29-17-6-3-14(4-7-17)25(27)32/h3-12,31H,1-2H3,(H2,27,32)(H,28,29)
InChIKeyCSFBQJGWYSZHEA-UHFFFAOYSA-N
XLogP5.31
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.91
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[3-[(dimethylamino)methyl]anilino]quinolin-3-yl]-cyclopropylmethanone
CID 66715804
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]quinolin-3-yl]ethanone
CID 66715945
1-[4-[3-(2-aminoethyl)anilino]-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl]ethanone
CID 123461220
2-chloro-4-[4-[4-[(dimethylamino)methyl]anilino]-3-methylsulfonylquinolin-6-yl]-6-methoxyphenol
CID 66715947
1-[4-[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]piperazin-1-yl]-2-aminoethanone
CID 123216616
4-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[(6-piperazin-1-yl-3-pyridinyl)amino]quinolin-3-yl]butan-2-one
CID 123768681
2,4-bis[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinolin-3-yl]pentan-3-one
CID 175278654
2-chloro-4-[3-(cyclopropylmethyl)-4-[4-(morpholin-4-ylmethyl)anilino]quinolin-6-yl]-6-methoxyphenol
CID 118658942
1-[6-(3,5-dichloro-4-hydroxyphenyl)-4-[[6-[3-(methylamino)piperidin-1-yl]-3-pyridinyl]amino]quinolin-3-yl]ethanone;trihydrochloride
CID 86692972
1-[6-(4-amino-3,5-dichlorophenyl)-4-[3-(2-pyrrolidin-1-ylethyl)anilino]quinolin-3-yl]ethanone
CID 118671366
1-[6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[[4-(dimethylamino)cyclohexyl]amino]quinolin-3-yl]-3-methylbutan-1-one
CID 86692935
1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-(cyclohexylamino)quinolin-3-yl]ethanone
CID 123548412

Frequently Asked Questions

What is the IUPAC name of 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide?
The IUPAC name of 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide (CID 66715099) is 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide is COc1cc(-c2ccc3ncc(C(C)=O)c(Nc4ccc(C(N)=O)cc4)c3c2)cc(Cl)c1O.
What is the InChIKey of 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide?
The InChIKey is CSFBQJGWYSZHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-13(30)19-12-28-21-8-5-15(16-10-20(26)24(31)22(11-16)33-2)9-18(21)23(19)29-17-6-3-14(4-7-17)25(27)32/h3-12,31H,1-2H3,(H2,27,32)(H,28,29).
What are the key properties of 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide?
4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide has a molecular weight of 461.91 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-acetyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 66715099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).