2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

C22H17Cl2NO4 — CID 23887246

IUPAC2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)CC(=O)N2c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C22H17Cl2NO4/c23-13-6-4-12(5-7-13)15-11-20(27)25(18-2-1-3-19(26)21(15)18)14-8-9-17(24)16(10-14)22(28)29/h4-10,15H,1-3,11H2,(H,28,29)
InChIKeyUETXRASARCUIBK-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.22
Rot. Bonds3

About 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23887246) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
PubChem CID23887246
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)CC(=O)N2c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C22H17Cl2NO4/c23-13-6-4-12(5-7-13)15-11-20(27)25(18-2-1-3-19(26)21(15)18)14-8-9-17(24)16(10-14)22(28)29/h4-10,15H,1-3,11H2,(H,28,29)
InChIKeyUETXRASARCUIBK-UHFFFAOYSA-N
XLogP5.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23887246) is 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is O=C1CCCC2=C1C(c1ccc(Cl)cc1)CC(=O)N2c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The InChIKey is UETXRASARCUIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c23-13-6-4-12(5-7-13)15-11-20(27)25(18-2-1-3-19(26)21(15)18)14-8-9-17(24)16(10-14)22(28)29/h4-10,15H,1-3,11H2,(H,28,29).
What are the key properties of 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 430.29 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23887246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).