[4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate

C32H28N2O6 — CID 139781772

IUPAC[4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2cc(=O)c3cc4[nH]c(-c5ccc(OC(=O)CCC)cc5)cc(=O)c4cc3[nH]2)cc1
InChIInChI=1S/C32H28N2O6/c1-3-5-31(37)39-21-11-7-19(8-12-21)25-17-29(35)23-16-28-24(15-27(23)33-25)30(36)18-26(34-28)20-9-13-22(14-10-20)40-32(38)6-4-2/h7-18H,3-6H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyRKYHRBQQNNYETB-UHFFFAOYSA-N
MW536.58 g/mol
LogP6.11
Rot. Bonds8

About [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate

[4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate (PubChem CID 139781772) has the molecular formula C32H28N2O6 and a molecular weight of 536.58 g/mol. Its IUPAC name is [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate.

Molecular Properties

Compound Name[4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate
PubChem CID139781772
Molecular FormulaC32H28N2O6
Molecular Weight536.58 g/mol
Exact Mass536.19
IUPAC Name[4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate
SMILESCCCC(=O)Oc1ccc(-c2cc(=O)c3cc4[nH]c(-c5ccc(OC(=O)CCC)cc5)cc(=O)c4cc3[nH]2)cc1
InChIInChI=1S/C32H28N2O6/c1-3-5-31(37)39-21-11-7-19(8-12-21)25-17-29(35)23-16-28-24(15-27(23)33-25)30(36)18-26(34-28)20-9-13-22(14-10-20)40-32(38)6-4-2/h7-18H,3-6H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyRKYHRBQQNNYETB-UHFFFAOYSA-N
XLogP6.11
TPSA118.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209376
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
phenyl butanoate
CID 20354
ethyl 2-(4-hydroxyphenyl)-4-oxo-1H-quinoline-6-carboxylate
CID 155209399
2-(4-hydroxyphenyl)-6-methyl-1H-quinolin-4-one
CID 10658383
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
ethyl 4-oxo-2-phenyl-1H-quinoline-7-carboxylate
CID 155209422
[7-(1H-indol-2-yl)naphthalen-2-yl] octanoate
CID 154196533
[4-(1,3-dioxoisoindol-2-yl)phenyl] butanoate
CID 19184411
carbonochloridic acid;phenyl butanoate
CID 174739979

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate?
The IUPAC name of [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate (CID 139781772) is [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate.
What is the SMILES notation for [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate?
The canonical SMILES for [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate is CCCC(=O)Oc1ccc(-c2cc(=O)c3cc4[nH]c(-c5ccc(OC(=O)CCC)cc5)cc(=O)c4cc3[nH]2)cc1.
What is the InChIKey of [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate?
The InChIKey is RKYHRBQQNNYETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6/c1-3-5-31(37)39-21-11-7-19(8-12-21)25-17-29(35)23-16-28-24(15-27(23)33-25)30(36)18-26(34-28)20-9-13-22(14-10-20)40-32(38)6-4-2/h7-18H,3-6H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate?
[4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate has a molecular weight of 536.58 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butanoyloxyphenyl)-4,9-dioxo-1,6-dihydropyrido[2,3-g]quinolin-7-yl]phenyl] butanoate is sourced from PubChem (CID 139781772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).