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

C22H16Cl3NO4 — CID 23887251

IUPAC4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)CC(=O)N2c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H16Cl3NO4/c23-12-5-6-13(16(25)9-12)14-10-20(28)26(17-2-1-3-19(27)21(14)17)18-8-11(22(29)30)4-7-15(18)24/h4-9,14H,1-3,10H2,(H,29,30)
InChIKeyXEGKXTQPNHRQNB-UHFFFAOYSA-N
MW464.73 g/mol
LogP5.87
Rot. Bonds3

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

4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23887251) has the molecular formula C22H16Cl3NO4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
PubChem CID23887251
Molecular FormulaC22H16Cl3NO4
Molecular Weight464.73 g/mol
Exact Mass463.01
IUPAC Name4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)CC(=O)N2c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C22H16Cl3NO4/c23-12-5-6-13(16(25)9-12)14-10-20(28)26(17-2-1-3-19(27)21(14)17)18-8-11(22(29)30)4-7-15(18)24/h4-9,14H,1-3,10H2,(H,29,30)
InChIKeyXEGKXTQPNHRQNB-UHFFFAOYSA-N
XLogP5.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23887251) is 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)CC(=O)N2c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The InChIKey is XEGKXTQPNHRQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3NO4/c23-12-5-6-13(16(25)9-12)14-10-20(28)26(17-2-1-3-19(27)21(14)17)18-8-11(22(29)30)4-7-15(18)24/h4-9,14H,1-3,10H2,(H,29,30).
What are the key properties of 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 464.73 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23887251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).