3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one

C22H23NO4 — CID 177429435

IUPAC3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(C(C)=O)c(O)c3)c(=O)oc2c1
InChIInChI=1S/C22H23NO4/c1-5-23(6-2)16-8-10-17-13(3)21(22(26)27-20(17)12-16)15-7-9-18(14(4)24)19(25)11-15/h7-12,25H,5-6H2,1-4H3
InChIKeyTVYCJNUOPYSZQG-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.52
Rot. Bonds5

About 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one

3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one (PubChem CID 177429435) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one
PubChem CID177429435
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(-c3ccc(C(C)=O)c(O)c3)c(=O)oc2c1
InChIInChI=1S/C22H23NO4/c1-5-23(6-2)16-8-10-17-13(3)21(22(26)27-20(17)12-16)15-7-9-18(14(4)24)19(25)11-15/h7-12,25H,5-6H2,1-4H3
InChIKeyTVYCJNUOPYSZQG-UHFFFAOYSA-N
XLogP4.52
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 659315
4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
CID 163286864
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
7-(diethylamino)-4-methyl-3-pyrimidin-2-ylchromen-2-one
CID 89333106
1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]pyrrole-2,5-dione;pyrrole-2,5-dione
CID 22448310
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
CID 86272186
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
7-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one?
The IUPAC name of 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one (CID 177429435) is 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one.
What is the SMILES notation for 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one?
The canonical SMILES for 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one is CCN(CC)c1ccc2c(C)c(-c3ccc(C(C)=O)c(O)c3)c(=O)oc2c1.
What is the InChIKey of 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one?
The InChIKey is TVYCJNUOPYSZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-5-23(6-2)16-8-10-17-13(3)21(22(26)27-20(17)12-16)15-7-9-18(14(4)24)19(25)11-15/h7-12,25H,5-6H2,1-4H3.
What are the key properties of 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one?
3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one has a molecular weight of 365.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3-hydroxyphenyl)-7-(diethylamino)-4-methylchromen-2-one is sourced from PubChem (CID 177429435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).