2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione

C17H12ClNO3 — CID 10638957

IUPAC2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione
SMILESCOC1=C(C)C(=O)C(=O)c2c(-c3ccccc3)cc(Cl)nc21
InChIInChI=1S/C17H12ClNO3/c1-9-15(20)16(21)13-11(10-6-4-3-5-7-10)8-12(18)19-14(13)17(9)22-2/h3-8H,1-2H3
InChIKeyLYGMZNBLYSCIEX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.54
Rot. Bonds2

About 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione

2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione (PubChem CID 10638957) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione.

Molecular Properties

Compound Name2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione
PubChem CID10638957
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione
SMILESCOC1=C(C)C(=O)C(=O)c2c(-c3ccccc3)cc(Cl)nc21
InChIInChI=1S/C17H12ClNO3/c1-9-15(20)16(21)13-11(10-6-4-3-5-7-10)8-12(18)19-14(13)17(9)22-2/h3-8H,1-2H3
InChIKeyLYGMZNBLYSCIEX-UHFFFAOYSA-N
XLogP3.54
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-methylbenzo[h]quinoline-5,6-dione
CID 86148975
2,6-dichloro-3-methyl-4-phenylpyridine
CID 15154293
2-chloro-5,6,8-trimethoxy-7-methyl-4-phenylquinoline
CID 10831265
2-phenyl-1-(2-phenylazulen-1-yl)azulene
CID 177444827
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759
3-(4-methoxyphenyl)-4-phenyl-1H-pyridazin-6-one
CID 18759983
1-methoxy-3-phenylindeno[2,1-c]pyridin-9-one
CID 12033898
1-methoxy-4-methyl-2,5-diphenylbenzene
CID 20717375
7-(4-methoxyphenyl)-3-phenylisoindol-1-one
CID 141211329
7-methoxy-2-methyl-3-phenylinden-1-one
CID 101034748
4-(4-bromophenyl)-6-methyl-2,3-diphenylpyridine
CID 134944928
7,9-dihydroxy-4-methoxy-2-phenylbenzo[g]quinoline-5,10-dione
CID 10569653

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione?
The IUPAC name of 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione (CID 10638957) is 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione.
What is the SMILES notation for 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione?
The canonical SMILES for 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione is COC1=C(C)C(=O)C(=O)c2c(-c3ccccc3)cc(Cl)nc21.
What is the InChIKey of 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione?
The InChIKey is LYGMZNBLYSCIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-9-15(20)16(21)13-11(10-6-4-3-5-7-10)8-12(18)19-14(13)17(9)22-2/h3-8H,1-2H3.
What are the key properties of 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione?
2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione has a molecular weight of 313.74 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methoxy-7-methyl-4-phenylquinoline-5,6-dione is sourced from PubChem (CID 10638957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).