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

C21H25NO4 — CID 44825789

IUPACbenzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCc2ccccc2)CC2=C1CCCC2=O
InChIInChI=1S/C21H25NO4/c1-2-3-12-22-18-10-7-11-19(23)16(18)13-17(20(22)24)21(25)26-14-15-8-5-4-6-9-15/h4-6,8-9,17H,2-3,7,10-14H2,1H3
InChIKeyLFUDNVFZYZHELJ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.39
Rot. Bonds6

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

benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 44825789) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID44825789
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebenzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCc2ccccc2)CC2=C1CCCC2=O
InChIInChI=1S/C21H25NO4/c1-2-3-12-22-18-10-7-11-19(23)16(18)13-17(20(22)24)21(25)26-14-15-8-5-4-6-9-15/h4-6,8-9,17H,2-3,7,10-14H2,1H3
InChIKeyLFUDNVFZYZHELJ-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.39
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-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 44825789) is benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCCN1C(=O)C(C(=O)OCc2ccccc2)CC2=C1CCCC2=O.
What is the InChIKey of benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is LFUDNVFZYZHELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-3-12-22-18-10-7-11-19(23)16(18)13-17(20(22)24)21(25)26-14-15-8-5-4-6-9-15/h4-6,8-9,17H,2-3,7,10-14H2,1H3.
What are the key properties of benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-butyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 44825789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).