3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione

C17H14ClNO3 — CID 15831706

IUPAC3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione
SMILESCc1ccc(Cl)c2c1NC(=O)C(O)(Cc1ccccc1)C2=O
InChIInChI=1S/C17H14ClNO3/c1-10-7-8-12(18)13-14(10)19-16(21)17(22,15(13)20)9-11-5-3-2-4-6-11/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyYDJAYCQXICNFJV-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.76
Rot. Bonds2

About 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione

3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione (PubChem CID 15831706) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione
PubChem CID15831706
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione
SMILESCc1ccc(Cl)c2c1NC(=O)C(O)(Cc1ccccc1)C2=O
InChIInChI=1S/C17H14ClNO3/c1-10-7-8-12(18)13-14(10)19-16(21)17(22,15(13)20)9-11-5-3-2-4-6-11/h2-8,22H,9H2,1H3,(H,19,21)
InChIKeyYDJAYCQXICNFJV-UHFFFAOYSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-chloro-3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 969721
(3R)-3-benzyl-3-hydroxy-1H-indol-2-one
CID 139192718
5-benzyl-5-hydroxy-1-phenyl-1,3-diazinane-2,4,6-trione
CID 118199478
3,5,8-trichloro-3-phenyl-1H-quinoline-2,4-dione
CID 110273063
4-chloro-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 3152131
4-chloro-3-hydroxy-7-methyl-3-(2-oxo-2-pyridin-4-ylethyl)-1H-indol-2-one
CID 12777142
4-chloro-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-7-methyl-1H-indol-2-one
CID 2976345
3-(2-aminoethyl)-4-chloro-3,7-dimethyl-1H-indol-2-one
CID 82388570
5-benzyl-5-hydroxy-4-methyl-1H-pyrrol-2-one
CID 134862587
4,7-dichloro-3-hydroxy-3-phenyl-1H-indol-2-one
CID 102496389
5-benzyl-5-(hydroxyamino)-1,3-diazinane-2,4,6-trione
CID 118541158
10-benzyl-10-hydroxyanthracen-9-one
CID 12660749

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione?
The IUPAC name of 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione (CID 15831706) is 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione.
What is the SMILES notation for 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione?
The canonical SMILES for 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione is Cc1ccc(Cl)c2c1NC(=O)C(O)(Cc1ccccc1)C2=O.
What is the InChIKey of 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione?
The InChIKey is YDJAYCQXICNFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10-7-8-12(18)13-14(10)19-16(21)17(22,15(13)20)9-11-5-3-2-4-6-11/h2-8,22H,9H2,1H3,(H,19,21).
What are the key properties of 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione?
3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione has a molecular weight of 315.76 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-chloro-3-hydroxy-8-methyl-1H-quinoline-2,4-dione is sourced from PubChem (CID 15831706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).