7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one

C20H21NO3 — CID 72546247

IUPAC7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
SMILESCCN(CC)c1ccc2c(-c3ccc(CO)cc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-3-21(4-2)16-9-10-17-18(12-20(23)24-19(17)11-16)15-7-5-14(13-22)6-8-15/h5-12,22H,3-4,13H2,1-2H3
InChIKeyWTVFKXMOKUGVRN-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.80
Rot. Bonds5

About 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one

7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one (PubChem CID 72546247) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
PubChem CID72546247
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one
SMILESCCN(CC)c1ccc2c(-c3ccc(CO)cc3)cc(=O)oc2c1
InChIInChI=1S/C20H21NO3/c1-3-21(4-2)16-9-10-17-18(12-20(23)24-19(17)11-16)15-7-5-14(13-22)6-8-15/h5-12,22H,3-4,13H2,1-2H3
InChIKeyWTVFKXMOKUGVRN-UHFFFAOYSA-N
XLogP3.80
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
7-(diethylamino)-4-methylchromen-2-one sulfate
CID 23622381
7-(dimethylamino)-4-pyridin-4-ylchromen-2-one
CID 166063810
7-(aminomethyl)-4-(4-fluorophenyl)chromen-2-one
CID 46845380
4-azido-7-(diethylamino)chromen-2-one
CID 91426340
7-(diethylamino)-4-(5-hydroxy-1,3-dioxan-2-yl)chromen-2-one
CID 154718163
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
4-[3-(aminomethyl)phenyl]-7-(hydroxymethyl)chromen-2-one
CID 151608759
7-(diethylamino)-5-methylchromen-2-one
CID 164804520
7-(2-bromoethyl)-4-(4-fluorophenyl)chromen-2-one
CID 174551414
7-(diethylamino)-5-(trifluoromethyl)chromen-2-one
CID 87910268
6-[ethyl-(4-hydroxy-2-oxochromen-7-yl)amino]hexanoic acid
CID 87314574

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one (CID 72546247) is 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one is CCN(CC)c1ccc2c(-c3ccc(CO)cc3)cc(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one?
The InChIKey is WTVFKXMOKUGVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-3-21(4-2)16-9-10-17-18(12-20(23)24-19(17)11-16)15-7-5-14(13-22)6-8-15/h5-12,22H,3-4,13H2,1-2H3.
What are the key properties of 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one?
7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one has a molecular weight of 323.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-[4-(hydroxymethyl)phenyl]chromen-2-one is sourced from PubChem (CID 72546247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).