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

C23H20ClNO4 — CID 23831099

IUPAC4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCc1cccc(C2CC(=O)N(c3cc(C(=O)O)ccc3Cl)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H20ClNO4/c1-13-4-2-5-14(10-13)16-12-21(27)25(18-6-3-7-20(26)22(16)18)19-11-15(23(28)29)8-9-17(19)24/h2,4-5,8-11,16H,3,6-7,12H2,1H3,(H,28,29)
InChIKeyTUYMSKODAFYKDE-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.87
Rot. Bonds3

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

4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23831099) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
PubChem CID23831099
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCc1cccc(C2CC(=O)N(c3cc(C(=O)O)ccc3Cl)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H20ClNO4/c1-13-4-2-5-14(10-13)16-12-21(27)25(18-6-3-7-20(26)22(16)18)19-11-15(23(28)29)8-9-17(19)24/h2,4-5,8-11,16H,3,6-7,12H2,1H3,(H,28,29)
InChIKeyTUYMSKODAFYKDE-UHFFFAOYSA-N
XLogP4.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.87
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-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23831099) is 4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is Cc1cccc(C2CC(=O)N(c3cc(C(=O)O)ccc3Cl)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The InChIKey is TUYMSKODAFYKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-13-4-2-5-14(10-13)16-12-21(27)25(18-6-3-7-20(26)22(16)18)19-11-15(23(28)29)8-9-17(19)24/h2,4-5,8-11,16H,3,6-7,12H2,1H3,(H,28,29).
What are the key properties of 4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 409.87 g/mol, XLogP of 4.87, 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-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23831099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).