3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one

C16H19NO4 — CID 137306635

IUPAC3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one
SMILESCCC/C(=N\OCC)c1c(O)c2cc(C)ccc2oc1=O
InChIInChI=1S/C16H19NO4/c1-4-6-12(17-20-5-2)14-15(18)11-9-10(3)7-8-13(11)21-16(14)19/h7-9,18H,4-6H2,1-3H3/b17-12+
InChIKeyQSTKOAUGWNXAND-SFQUDFHCSA-N
MW289.33 g/mol
LogP3.35
Rot. Bonds5

About 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one

3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one (PubChem CID 137306635) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one.

Molecular Properties

Compound Name3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one
PubChem CID137306635
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one
SMILESCCC/C(=N\OCC)c1c(O)c2cc(C)ccc2oc1=O
InChIInChI=1S/C16H19NO4/c1-4-6-12(17-20-5-2)14-15(18)11-9-10(3)7-8-13(11)21-16(14)19/h7-9,18H,4-6H2,1-3H3/b17-12+
InChIKeyQSTKOAUGWNXAND-SFQUDFHCSA-N
XLogP3.35
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one
CID 137316863
3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one
CID 173457729
4-hydroxy-6-methyl-3-(methyliminomethyl)chromen-2-one
CID 136698388
13-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-6,20-dimethyl-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,17(22),18,20-octaene-11,15-dione
CID 54716867
3-(dihydroxyamino)-6-methyl-2-oxochromen-4-olate
CID 163125433
3-acetyl-4-hydroxy-9-methylpyrano[3,2-c]chromene-2,5-dione
CID 155521439
ethyl 4-hydroxy-6-(3-hydroxypropoxy)-2-oxochromene-3-carboxylate
CID 174466554
2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
CID 59746837
ethyl 7-chloro-4-hydroxy-2-oxochromene-3-carboxylate
CID 54734584
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
2-hydroxy-3-(4-hydroxy-6-methyl-2-oxochromen-3-yl)-8-methyl-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 54680617
ethyl 3-hydroxy-5-methyl-1-benzofuran-2-carboximidate;hydrochloride
CID 135773188

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one?
The IUPAC name of 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one (CID 137306635) is 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one.
What is the SMILES notation for 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one?
The canonical SMILES for 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one is CCC/C(=N\OCC)c1c(O)c2cc(C)ccc2oc1=O.
What is the InChIKey of 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one?
The InChIKey is QSTKOAUGWNXAND-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-6-12(17-20-5-2)14-15(18)11-9-10(3)7-8-13(11)21-16(14)19/h7-9,18H,4-6H2,1-3H3/b17-12+.
What are the key properties of 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one?
3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one has a molecular weight of 289.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one is sourced from PubChem (CID 137306635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).