3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one

C21H25NO6 — CID 131723121

IUPAC3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one
SMILESC=CCOc1c(C(C)=NOC)c(=O)oc2c(C)c(OC3CCCCO3)ccc12
InChIInChI=1S/C21H25NO6/c1-5-11-26-20-15-9-10-16(27-17-8-6-7-12-25-17)13(2)19(15)28-21(23)18(20)14(3)22-24-4/h5,9-10,17H,1,6-8,11-12H2,2-4H3
InChIKeyLILWUEWCNRONEM-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.94
Rot. Bonds7

About 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one

3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one (PubChem CID 131723121) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one.

Molecular Properties

Compound Name3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one
PubChem CID131723121
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one
SMILESC=CCOc1c(C(C)=NOC)c(=O)oc2c(C)c(OC3CCCCO3)ccc12
InChIInChI=1S/C21H25NO6/c1-5-11-26-20-15-9-10-16(27-17-8-6-7-12-25-17)13(2)19(15)28-21(23)18(20)14(3)22-24-4/h5,9-10,17H,1,6-8,11-12H2,2-4H3
InChIKeyLILWUEWCNRONEM-UHFFFAOYSA-N
XLogP3.94
TPSA79.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one?
The IUPAC name of 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one (CID 131723121) is 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one.
What is the SMILES notation for 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one?
The canonical SMILES for 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one is C=CCOc1c(C(C)=NOC)c(=O)oc2c(C)c(OC3CCCCO3)ccc12.
What is the InChIKey of 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one?
The InChIKey is LILWUEWCNRONEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-11-26-20-15-9-10-16(27-17-8-6-7-12-25-17)13(2)19(15)28-21(23)18(20)14(3)22-24-4/h5,9-10,17H,1,6-8,11-12H2,2-4H3.
What are the key properties of 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one?
3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one has a molecular weight of 387.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methoxy-C-methylcarbonimidoyl)-8-methyl-7-(oxan-2-yloxy)-4-prop-2-enoxychromen-2-one is sourced from PubChem (CID 131723121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).