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

C22H21NO4 — CID 25335918

IUPAC7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)/C=C/c3cccc(O)c3)c(=O)oc2c1
InChIInChI=1S/C22H21NO4/c1-3-23(4-2)17-10-9-16-13-19(22(26)27-21(16)14-17)20(25)11-8-15-6-5-7-18(24)12-15/h5-14,24H,3-4H2,1-2H3/b11-8+
InChIKeyHEHAACNMUNGCJC-DHZHZOJOSA-N
MW363.41 g/mol
LogP4.24
Rot. Bonds6

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

7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 25335918) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
PubChem CID25335918
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)/C=C/c3cccc(O)c3)c(=O)oc2c1
InChIInChI=1S/C22H21NO4/c1-3-23(4-2)17-10-9-16-13-19(22(26)27-21(16)14-17)20(25)11-8-15-6-5-7-18(24)12-15/h5-14,24H,3-4H2,1-2H3/b11-8+
InChIKeyHEHAACNMUNGCJC-DHZHZOJOSA-N
XLogP4.24
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
7-(diethylamino)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]chromen-2-one
CID 101475092
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-carboxylic acid
CID 87060588
7-(diethylamino)-3-[5-(4-ethoxyphenyl)penta-2,4-dienoyl]chromen-2-one
CID 154301300
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
(2S)-2-amino-4-[3-[4-[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]phenoxy]-3-oxopropyl]sulfanylbutanoic acid
CID 132937563
[7-(diethylamino)-2-oxochromen-3-yl]methyl acetate;propane
CID 142122971
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one (CID 25335918) is 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one is CCN(CC)c1ccc2cc(C(=O)/C=C/c3cccc(O)c3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is HEHAACNMUNGCJC-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21NO4/c1-3-23(4-2)17-10-9-16-13-19(22(26)27-21(16)14-17)20(25)11-8-15-6-5-7-18(24)12-15/h5-14,24H,3-4H2,1-2H3/b11-8+.
What are the key properties of 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one?
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 363.41 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 25335918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).