1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid

C17H16ClNO2 — CID 58307054

IUPAC1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C17H16ClNO2/c18-14-8-6-12(7-9-14)11-19-10-2-4-13-3-1-5-15(16(13)19)17(20)21/h1,3,5-9H,2,4,10-11H2,(H,20,21)
InChIKeyJAFMOFYUKSVCBD-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.99
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid

1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid (PubChem CID 58307054) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid
PubChem CID58307054
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid
SMILESO=C(O)c1cccc2c1N(Cc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C17H16ClNO2/c18-14-8-6-12(7-9-14)11-19-10-2-4-13-3-1-5-15(16(13)19)17(20)21/h1,3,5-9H,2,4,10-11H2,(H,20,21)
InChIKeyJAFMOFYUKSVCBD-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid (CID 58307054) is 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid is O=C(O)c1cccc2c1N(Cc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid?
The InChIKey is JAFMOFYUKSVCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-14-8-6-12(7-9-14)11-19-10-2-4-13-3-1-5-15(16(13)19)17(20)21/h1,3,5-9H,2,4,10-11H2,(H,20,21).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid has a molecular weight of 301.77 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline-8-carboxylic acid is sourced from PubChem (CID 58307054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).