benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C24H23NO4 — CID 44825786

IUPACbenzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESO=C1CCCC2=C1CC(C(=O)OCc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H23NO4/c26-22-13-7-12-21-19(22)14-20(24(28)29-16-18-10-5-2-6-11-18)23(27)25(21)15-17-8-3-1-4-9-17/h1-6,8-11,20H,7,12-16H2
InChIKeyAMZXEJOXQYOHGR-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.79
Rot. Bonds5

About benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 44825786) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID44825786
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Namebenzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESO=C1CCCC2=C1CC(C(=O)OCc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H23NO4/c26-22-13-7-12-21-19(22)14-20(24(28)29-16-18-10-5-2-6-11-18)23(27)25(21)15-17-8-3-1-4-9-17/h1-6,8-11,20H,7,12-16H2
InChIKeyAMZXEJOXQYOHGR-UHFFFAOYSA-N
XLogP3.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 44825786) is benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is O=C1CCCC2=C1CC(C(=O)OCc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is AMZXEJOXQYOHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c26-22-13-7-12-21-19(22)14-20(24(28)29-16-18-10-5-2-6-11-18)23(27)25(21)15-17-8-3-1-4-9-17/h1-6,8-11,20H,7,12-16H2.
What are the key properties of benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-benzyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 44825786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).