7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one

C23H23NO4 — CID 102079905

IUPAC7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)/C=C/c3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C23H23NO4/c1-4-24(5-2)18-12-10-17-14-19(23(26)28-22(17)15-18)20(25)13-11-16-8-6-7-9-21(16)27-3/h6-15H,4-5H2,1-3H3/b13-11+
InChIKeyQSPYFPFGOITLMS-ACCUITESSA-N
MW377.44 g/mol
LogP4.54
Rot. Bonds7

About 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one

7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 102079905) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
PubChem CID102079905
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)/C=C/c3ccccc3OC)c(=O)oc2c1
InChIInChI=1S/C23H23NO4/c1-4-24(5-2)18-12-10-17-14-19(23(26)28-22(17)15-18)20(25)13-11-16-8-6-7-9-21(16)27-3/h6-15H,4-5H2,1-3H3/b13-11+
InChIKeyQSPYFPFGOITLMS-ACCUITESSA-N
XLogP4.54
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.54
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-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
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
6-bromo-3-[3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 4001987
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
CID 154301300
7-(diethylamino)-3-[3-[4-(diethylamino)phenyl]prop-2-enoyl]chromen-2-one;7-(diethylamino)-3-(furan-2-carbonyl)chromen-2-one
CID 158998534
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one (CID 102079905) is 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one is CCN(CC)c1ccc2cc(C(=O)/C=C/c3ccccc3OC)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is QSPYFPFGOITLMS-ACCUITESSA-N. The full InChI is InChI=1S/C23H23NO4/c1-4-24(5-2)18-12-10-17-14-19(23(26)28-22(17)15-18)20(25)13-11-16-8-6-7-9-21(16)27-3/h6-15H,4-5H2,1-3H3/b13-11+.
What are the key properties of 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one?
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 377.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 102079905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).