3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid

C17H16ClNO3 — CID 22769016

IUPAC3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
SMILESCOc1ccc(-c2nc3c(cc2Cl)C(C(=O)O)CCC3)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-11-7-5-10(6-8-11)16-14(18)9-13-12(17(20)21)3-2-4-15(13)19-16/h5-9,12H,2-4H2,1H3,(H,20,21)
InChIKeyJHRADFBEQNAFHL-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.92
Rot. Bonds3

About 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid

3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid (PubChem CID 22769016) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
PubChem CID22769016
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid
SMILESCOc1ccc(-c2nc3c(cc2Cl)C(C(=O)O)CCC3)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-11-7-5-10(6-8-11)16-14(18)9-13-12(17(20)21)3-2-4-15(13)19-16/h5-9,12H,2-4H2,1H3,(H,20,21)
InChIKeyJHRADFBEQNAFHL-UHFFFAOYSA-N
XLogP3.92
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
The IUPAC name of 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid (CID 22769016) is 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
The canonical SMILES for 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid is COc1ccc(-c2nc3c(cc2Cl)C(C(=O)O)CCC3)cc1.
What is the InChIKey of 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
The InChIKey is JHRADFBEQNAFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-22-11-7-5-10(6-8-11)16-14(18)9-13-12(17(20)21)3-2-4-15(13)19-16/h5-9,12H,2-4H2,1H3,(H,20,21).
What are the key properties of 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid?
3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid has a molecular weight of 317.77 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-5-carboxylic acid is sourced from PubChem (CID 22769016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).