2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid

C15H14Cl2N2O4 — CID 122052207

IUPAC2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid
SMILESCCOC(=O)c1cnc2c(Cl)c(N(C)CC(=O)O)ccc2c1Cl
InChIInChI=1S/C15H14Cl2N2O4/c1-3-23-15(22)9-6-18-14-8(12(9)16)4-5-10(13(14)17)19(2)7-11(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)
InChIKeyDFZQSKHPHZKLKS-UHFFFAOYSA-N
MW357.19 g/mol
LogP3.24
Rot. Bonds5

About 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid

2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid (PubChem CID 122052207) has the molecular formula C15H14Cl2N2O4 and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid
PubChem CID122052207
Molecular FormulaC15H14Cl2N2O4
Molecular Weight357.19 g/mol
Exact Mass356.03
IUPAC Name2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid
SMILESCCOC(=O)c1cnc2c(Cl)c(N(C)CC(=O)O)ccc2c1Cl
InChIInChI=1S/C15H14Cl2N2O4/c1-3-23-15(22)9-6-18-14-8(12(9)16)4-5-10(13(14)17)19(2)7-11(20)21/h4-6H,3,7H2,1-2H3,(H,20,21)
InChIKeyDFZQSKHPHZKLKS-UHFFFAOYSA-N
XLogP3.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid (CID 122052207) is 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid is CCOC(=O)c1cnc2c(Cl)c(N(C)CC(=O)O)ccc2c1Cl.
What is the InChIKey of 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid?
The InChIKey is DFZQSKHPHZKLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O4/c1-3-23-15(22)9-6-18-14-8(12(9)16)4-5-10(13(14)17)19(2)7-11(20)21/h4-6H,3,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid?
2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid has a molecular weight of 357.19 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,8-dichloro-3-ethoxycarbonylquinolin-7-yl)-methylamino]acetic acid is sourced from PubChem (CID 122052207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).