ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate

C23H20N2O6 — CID 42651426

IUPACethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)Nc3ccc4oc(=O)ccc4c3)CC2=O)cc1
InChIInChI=1S/C23H20N2O6/c1-2-30-23(29)14-3-7-18(8-4-14)25-13-16(12-20(25)26)22(28)24-17-6-9-19-15(11-17)5-10-21(27)31-19/h3-11,16H,2,12-13H2,1H3,(H,24,28)
InChIKeyWGPAUQQPCPNFFC-UHFFFAOYSA-N
MW420.42 g/mol
LogP2.96
Rot. Bonds5

About ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate

ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate (PubChem CID 42651426) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
PubChem CID42651426
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Nameethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CC(C(=O)Nc3ccc4oc(=O)ccc4c3)CC2=O)cc1
InChIInChI=1S/C23H20N2O6/c1-2-30-23(29)14-3-7-18(8-4-14)25-13-16(12-20(25)26)22(28)24-17-6-9-19-15(11-17)5-10-21(27)31-19/h3-11,16H,2,12-13H2,1H3,(H,24,28)
InChIKeyWGPAUQQPCPNFFC-UHFFFAOYSA-N
XLogP2.96
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 39342440
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
ethyl 3-[[(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 95098876
ethyl 4-[4-[(4-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190637
ethyl 4-[[1-(4-cyanophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113192053
ethyl 4-[4-[(3-cyanophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113190636
(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42571043
ethyl 4-[[1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 17321875
ethyl 4-[[5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 113186826
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 42651327
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
(3R)-1-(4-ethoxyphenyl)-N-naphthalen-2-yl-5-oxopyrrolidine-3-carboxamide
CID 1088301

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate (CID 42651426) is ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CC(C(=O)Nc3ccc4oc(=O)ccc4c3)CC2=O)cc1.
What is the InChIKey of ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate?
The InChIKey is WGPAUQQPCPNFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-2-30-23(29)14-3-7-18(8-4-14)25-13-16(12-20(25)26)22(28)24-17-6-9-19-15(11-17)5-10-21(27)31-19/h3-11,16H,2,12-13H2,1H3,(H,24,28).
What are the key properties of ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate?
ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate has a molecular weight of 420.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 42651426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).