7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one

C23H26ClNO3 — CID 142676342

IUPAC7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(-c2c(O)c3ccc(Cl)cc3[nH]c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26ClNO3/c1-22(2,3)15-9-12(10-16(20(15)27)23(4,5)6)18-19(26)14-8-7-13(24)11-17(14)25-21(18)28/h7-11,27H,1-6H3,(H2,25,26,28)
InChIKeyUTEPHWQYGWMGHX-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.85
Rot. Bonds1

About 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one

7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one (PubChem CID 142676342) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one
PubChem CID142676342
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one
SMILESCC(C)(C)c1cc(-c2c(O)c3ccc(Cl)cc3[nH]c2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H26ClNO3/c1-22(2,3)15-9-12(10-16(20(15)27)23(4,5)6)18-19(26)14-8-7-13(24)11-17(14)25-21(18)28/h7-11,27H,1-6H3,(H2,25,26,28)
InChIKeyUTEPHWQYGWMGHX-UHFFFAOYSA-N
XLogP5.85
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-7-chloro-4-hydroxy-1H-quinolin-2-one
CID 54732078
7-chloro-4-hydroxy-3-[4-(1-phenylethenyl)phenyl]-1H-quinolin-2-one
CID 67690532
7-chloro-4-hydroxy-3-methylsulfonyl-1H-quinolin-2-one
CID 54689450
7-chloro-4-hydroxy-3-(5-phenylfuran-2-yl)-1H-quinolin-2-one
CID 54736899
4-(4-benzoylphenyl)-8-chloro-5-hydroxy-1H-1-benzazepine-2,3-dione
CID 18980010
7-chloro-3-(3-chlorophenyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 123738317
7-chloro-3-[4-[[2-[(dimethylamino)methyl]phenyl]methyl]phenyl]-4-hydroxy-1H-quinolin-2-one;methanesulfonic acid
CID 54684829
8-chloro-5-hydroxy-4-pyridin-3-yl-1H-1-benzazepine-2,3-dione
CID 10380093
7-chloro-4-hydroxy-3-(3-indol-1-ylphenyl)-1H-quinolin-2-one
CID 54704880
7-chloro-4-hydroxy-3-[3-(1H-indol-2-ylmethyl)phenyl]-1H-quinolin-2-one
CID 67690386
6-chloro-4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxochromene-3-carboxylic acid
CID 19105284
4-tert-butyl-6-chloro-2H-isoquinolin-1-one
CID 115063242

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one?
The IUPAC name of 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one (CID 142676342) is 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one is CC(C)(C)c1cc(-c2c(O)c3ccc(Cl)cc3[nH]c2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one?
The InChIKey is UTEPHWQYGWMGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-22(2,3)15-9-12(10-16(20(15)27)23(4,5)6)18-19(26)14-8-7-13(24)11-17(14)25-21(18)28/h7-11,27H,1-6H3,(H2,25,26,28).
What are the key properties of 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one?
7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one has a molecular weight of 399.92 g/mol, XLogP of 5.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 142676342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).