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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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).