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

C26H28N2O4 — CID 23971180

IUPAC3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCCN(CC)c1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H28N2O4/c1-3-27(4-2)19-13-11-17(12-14-19)21-16-24(30)28(22-9-6-10-23(29)25(21)22)20-8-5-7-18(15-20)26(31)32/h5,7-8,11-15,21H,3-4,6,9-10,16H2,1-2H3,(H,31,32)
InChIKeyMHUSEVJUZDFZHS-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.76
Rot. Bonds6

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

3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23971180) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
PubChem CID23971180
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCCN(CC)c1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C26H28N2O4/c1-3-27(4-2)19-13-11-17(12-14-19)21-16-24(30)28(22-9-6-10-23(29)25(21)22)20-8-5-7-18(15-20)26(31)32/h5,7-8,11-15,21H,3-4,6,9-10,16H2,1-2H3,(H,31,32)
InChIKeyMHUSEVJUZDFZHS-UHFFFAOYSA-N
XLogP4.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23971180) is 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is CCN(CC)c1ccc(C2CC(=O)N(c3cccc(C(=O)O)c3)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The InChIKey is MHUSEVJUZDFZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-27(4-2)19-13-11-17(12-14-19)21-16-24(30)28(22-9-6-10-23(29)25(21)22)20-8-5-7-18(15-20)26(31)32/h5,7-8,11-15,21H,3-4,6,9-10,16H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(diethylamino)phenyl]-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23971180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).