3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one

C22H17NO4 — CID 21217315

IUPAC3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
SMILESO=C(c1cc2ccccc2o1)c1cc2ccc(N3CCCC3)cc2oc1=O
InChIInChI=1S/C22H17NO4/c24-21(20-12-14-5-1-2-6-18(14)26-20)17-11-15-7-8-16(23-9-3-4-10-23)13-19(15)27-22(17)25/h1-2,5-8,11-13H,3-4,9-10H2
InChIKeyMIDWMFRRBVCKKT-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.37
Rot. Bonds3

About 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one

3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one (PubChem CID 21217315) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
PubChem CID21217315
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
SMILESO=C(c1cc2ccccc2o1)c1cc2ccc(N3CCCC3)cc2oc1=O
InChIInChI=1S/C22H17NO4/c24-21(20-12-14-5-1-2-6-18(14)26-20)17-11-15-7-8-16(23-9-3-4-10-23)13-19(15)27-22(17)25/h1-2,5-8,11-13H,3-4,9-10H2
InChIKeyMIDWMFRRBVCKKT-UHFFFAOYSA-N
XLogP4.37
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzofuran-2-yl-(4-pyrrolidin-1-ylphenyl)methanone
CID 168514058
3-but-2-en-2-yl-7-pyrrolidin-1-ylchromen-2-one
CID 123593806
methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053
2-oxo-N-(4-pyrrolidin-1-ylphenyl)chromene-3-carboxamide
CID 51157990
N'-hydroxy-2-oxo-7-piperidin-1-ylchromene-3-carboximidamide
CID 118041590
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]chromen-2-one
CID 19132809
7-morpholin-4-yl-2-oxochromene-3-carboxylic acid
CID 3469110
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
2-oxochromene-3-carboxylic acid
CID 161011590
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
7-(4-tert-butylpiperazin-1-yl)-2-oxo-N-phenylchromene-3-carboxamide
CID 141376588
N-(4-aminocyclohexyl)-2-oxochromene-3-carboxamide
CID 79112826

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one (CID 21217315) is 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one is O=C(c1cc2ccccc2o1)c1cc2ccc(N3CCCC3)cc2oc1=O.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one?
The InChIKey is MIDWMFRRBVCKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-21(20-12-14-5-1-2-6-18(14)26-20)17-11-15-7-8-16(23-9-3-4-10-23)13-19(15)27-22(17)25/h1-2,5-8,11-13H,3-4,9-10H2.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one?
3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one has a molecular weight of 359.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one is sourced from PubChem (CID 21217315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).