ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate

C24H22N2O6 — CID 3396193

IUPACethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CN2CCCC2=O)C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C24H22N2O6/c1-2-31-23(29)16-9-11-18(12-10-16)26(15-25-13-5-8-21(25)27)22(28)19-14-17-6-3-4-7-20(17)32-24(19)30/h3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3
InChIKeyOYNWEAYVVNRUAP-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.20
Rot. Bonds6

About ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate

ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate (PubChem CID 3396193) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
PubChem CID3396193
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Nameethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CN2CCCC2=O)C(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C24H22N2O6/c1-2-31-23(29)16-9-11-18(12-10-16)26(15-25-13-5-8-21(25)27)22(28)19-14-17-6-3-4-7-20(17)32-24(19)30/h3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3
InChIKeyOYNWEAYVVNRUAP-UHFFFAOYSA-N
XLogP3.20
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-N-(4-methoxyphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4114456
N-ethyl-N-(4-fluorophenyl)-2-oxochromene-3-carboxamide
CID 51198607
3-methyl-N-(4-methylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3340241
ethyl 4-[2-(2-oxochromen-3-yl)propan-2-yl]benzoate
CID 59378736
N-(4-fluorophenyl)-3,4-dimethyl-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3244651
2-(N-(2-oxochromene-3-carbonyl)anilino)acetic acid
CID 54511869
N-(4-carbamoylphenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 4082975
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785476
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-N-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 51933016
N-(3-chloro-4-methylphenyl)-4-fluoro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4099523
ethyl 4-[(2-chlorobenzoyl)-[(1,3-dioxoisoindol-2-yl)methyl]amino]benzoate
CID 3959049
N-ethyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 94489620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate (CID 3396193) is ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(CN2CCCC2=O)C(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
The InChIKey is OYNWEAYVVNRUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-2-31-23(29)16-9-11-18(12-10-16)26(15-25-13-5-8-21(25)27)22(28)19-14-17-6-3-4-7-20(17)32-24(19)30/h3-4,6-7,9-12,14H,2,5,8,13,15H2,1H3.
What are the key properties of ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate has a molecular weight of 434.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-oxochromene-3-carbonyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate is sourced from PubChem (CID 3396193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).