3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one

C23H23NO5 — CID 87103222

IUPAC3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
SMILESCCN(CC)c1cc2ccccc2oc1=O.O=c1oc2ccccc2cc1CO
InChIInChI=1S/C13H15NO2.C10H8O3/c1-3-14(4-2)11-9-10-7-5-6-8-12(10)16-13(11)15;11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h5-9H,3-4H2,1-2H3;1-5,11H,6H2
InChIKeyVGMVGLKNBABYPK-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.92
Rot. Bonds4

About 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one

3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one (PubChem CID 87103222) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one.

Molecular Properties

Compound Name3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
PubChem CID87103222
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one
SMILESCCN(CC)c1cc2ccccc2oc1=O.O=c1oc2ccccc2cc1CO
InChIInChI=1S/C13H15NO2.C10H8O3/c1-3-14(4-2)11-9-10-7-5-6-8-12(10)16-13(11)15;11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h5-9H,3-4H2,1-2H3;1-5,11H,6H2
InChIKeyVGMVGLKNBABYPK-UHFFFAOYSA-N
XLogP3.92
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)chromen-2-one
CID 22921481
acetic acid;3-(hydroxymethyl)chromen-2-one
CID 174966490
2-(2-oxochromen-3-yl)acetyl bromide
CID 166175025
3-[6-(2-oxochromen-3-yl)hexyl]chromen-2-one
CID 132548906
3-(diethylamino)-4-(hydroxymethyl)chromen-2-one
CID 146674933
N-methylpropan-2-amine;3-(2-methylpropyl)chromen-2-one;molecular hydrogen
CID 170712291
3-(2-bromoethyl)chromen-2-one;methanamine
CID 175061055
[(2-oxochromen-3-yl)methylamino]methanesulfonic acid
CID 167094488
2-[(2-oxochromen-3-yl)methylsulfanylmethyl]guanidine
CID 167094657
3-[(2S)-2-anilino-3-hydroxypropyl]chromen-2-one
CID 50941827
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
N-methyl-2-oxo-N-propylchromene-3-carboxamide
CID 6457032

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one?
The IUPAC name of 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one (CID 87103222) is 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one.
What is the SMILES notation for 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one?
The canonical SMILES for 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one is CCN(CC)c1cc2ccccc2oc1=O.O=c1oc2ccccc2cc1CO.
What is the InChIKey of 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one?
The InChIKey is VGMVGLKNBABYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C10H8O3/c1-3-14(4-2)11-9-10-7-5-6-8-12(10)16-13(11)15;11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h5-9H,3-4H2,1-2H3;1-5,11H,6H2.
What are the key properties of 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one?
3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one has a molecular weight of 393.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)chromen-2-one;3-(hydroxymethyl)chromen-2-one is sourced from PubChem (CID 87103222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).