3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one

C24H21NO4 — CID 88769453

IUPAC3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)C=Cc3cc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C24H21NO4/c1-3-25(4-2)18-10-9-17-14-20(24(27)29-23(17)15-18)21(26)12-11-19-13-16-7-5-6-8-22(16)28-19/h5-15H,3-4H2,1-2H3
InChIKeyQXSOAYMZFZAWFI-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.28
Rot. Bonds6

About 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one

3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one (PubChem CID 88769453) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
PubChem CID88769453
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)C=Cc3cc4ccccc4o3)c(=O)oc2c1
InChIInChI=1S/C24H21NO4/c1-3-25(4-2)18-10-9-17-14-20(24(27)29-23(17)15-18)21(26)12-11-19-13-16-7-5-6-8-22(16)28-19/h5-15H,3-4H2,1-2H3
InChIKeyQXSOAYMZFZAWFI-UHFFFAOYSA-N
XLogP5.28
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one
CID 158998534
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
CID 154301300
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one (CID 88769453) is 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(C(=O)C=Cc3cc4ccccc4o3)c(=O)oc2c1.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one?
The InChIKey is QXSOAYMZFZAWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-3-25(4-2)18-10-9-17-14-20(24(27)29-23(17)15-18)21(26)12-11-19-13-16-7-5-6-8-22(16)28-19/h5-15H,3-4H2,1-2H3.
What are the key properties of 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one?
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one has a molecular weight of 387.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 88769453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).