4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid

C17H15Cl2NO3 — CID 90779830

IUPAC4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)c(Cl)c2)C2C(=O)CCCC2=N1
InChIInChI=1S/C17H15Cl2NO3/c1-8-14(17(22)23)15(9-5-6-10(18)11(19)7-9)16-12(20-8)3-2-4-13(16)21/h5-7,15-16H,2-4H2,1H3,(H,22,23)
InChIKeyZNGLFGAGTQOGAJ-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.26
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid

4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid (PubChem CID 90779830) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
PubChem CID90779830
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(Cl)c(Cl)c2)C2C(=O)CCCC2=N1
InChIInChI=1S/C17H15Cl2NO3/c1-8-14(17(22)23)15(9-5-6-10(18)11(19)7-9)16-12(20-8)3-2-4-13(16)21/h5-7,15-16H,2-4H2,1H3,(H,22,23)
InChIKeyZNGLFGAGTQOGAJ-UHFFFAOYSA-N
XLogP4.26
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 91195745
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6981903
cyclohexyl (4S)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6961360
4-[4-(dimethylamino)naphthalen-1-yl]-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 91209750
cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963265
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
propan-2-yl (4R,4aS)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963200
(4R)-2-methyl-4-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7499749
prop-2-enyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089067
propan-2-yl (4S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7087031

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid (CID 90779830) is 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(Cl)c(Cl)c2)C2C(=O)CCCC2=N1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
The InChIKey is ZNGLFGAGTQOGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-8-14(17(22)23)15(9-5-6-10(18)11(19)7-9)16-12(20-8)3-2-4-13(16)21/h5-7,15-16H,2-4H2,1H3,(H,22,23).
What are the key properties of 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid?
4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid has a molecular weight of 352.22 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid is sourced from PubChem (CID 90779830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).