N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide

C22H18N2O5 — CID 171914835

IUPACN-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(NCCN1C(=O)CCC1=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H18N2O5/c25-19-8-9-20(26)24(19)11-10-23-21(27)16-6-3-5-14(12-16)17-13-15-4-1-2-7-18(15)29-22(17)28/h1-7,12-13H,8-11H2,(H,23,27)
InChIKeyXLMLMUXDERRUDH-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.34
Rot. Bonds5

About N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide

N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 171914835) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID171914835
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC NameN-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(NCCN1C(=O)CCC1=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H18N2O5/c25-19-8-9-20(26)24(19)11-10-23-21(27)16-6-3-5-14(12-16)17-13-15-4-1-2-7-18(15)29-22(17)28/h1-7,12-13H,8-11H2,(H,23,27)
InChIKeyXLMLMUXDERRUDH-UHFFFAOYSA-N
XLogP2.34
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-methylbenzamide
CID 146088463
(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459
N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide
CID 171907967
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
(2S)-3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoate
CID 7094528

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide (CID 171914835) is N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide is O=C(NCCN1C(=O)CCC1=O)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is XLMLMUXDERRUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c25-19-8-9-20(26)24(19)11-10-23-21(27)16-6-3-5-14(12-16)17-13-15-4-1-2-7-18(15)29-22(17)28/h1-7,12-13H,8-11H2,(H,23,27).
What are the key properties of N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide?
N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 390.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 171914835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).