1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid

C17H16ClNO2 — CID 174459513

IUPAC1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCc1ccc(C2CC(C(=O)O)N(Cl)c3ccccc32)cc1
InChIInChI=1S/C17H16ClNO2/c1-11-6-8-12(9-7-11)14-10-16(17(20)21)19(18)15-5-3-2-4-13(14)15/h2-9,14,16H,10H2,1H3,(H,20,21)
InChIKeyPRMVZJHGIOWJLT-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.94
Rot. Bonds2

About 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid

1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (PubChem CID 174459513) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
PubChem CID174459513
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
SMILESCc1ccc(C2CC(C(=O)O)N(Cl)c3ccccc32)cc1
InChIInChI=1S/C17H16ClNO2/c1-11-6-8-12(9-7-11)14-10-16(17(20)21)19(18)15-5-3-2-4-13(14)15/h2-9,14,16H,10H2,1H3,(H,20,21)
InChIKeyPRMVZJHGIOWJLT-UHFFFAOYSA-N
XLogP3.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565498
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
N,N-dimethyl-4-(4-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 42601568
2-(3-amino-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl)acetamide
CID 57036053
3-amino-1-methyl-5-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 22599547
(3S,5S)-3-amino-1-methyl-5-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 129383805
8-methyl-4-(4-methylphenyl)-2-phenyl-3,4-dihydro-2H-thiochromene
CID 3789165
N-tert-butyl-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 15286031
4-(4-hydroxyphenyl)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 115040648
(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
CID 170165254
3-deuterio-1-ethyl-4-phenyl-3,4-dihydro-2H-cinnoline
CID 23265950
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid (CID 174459513) is 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is Cc1ccc(C2CC(C(=O)O)N(Cl)c3ccccc32)cc1.
What is the InChIKey of 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
The InChIKey is PRMVZJHGIOWJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-11-6-8-12(9-7-11)14-10-16(17(20)21)19(18)15-5-3-2-4-13(14)15/h2-9,14,16H,10H2,1H3,(H,20,21).
What are the key properties of 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid?
1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid has a molecular weight of 301.77 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-methylphenyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 174459513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).