3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one

C20H25NO7 — CID 91426802

IUPAC3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one
SMILESCCOC=C(NOC)c1c(O)c2ccc(OC3CCCCO3)c(C)c2oc1=O
InChIInChI=1S/C20H25NO7/c1-4-25-11-14(21-24-3)17-18(22)13-8-9-15(12(2)19(13)28-20(17)23)27-16-7-5-6-10-26-16/h8-9,11,16,21-22H,4-7,10H2,1-3H3
InChIKeyYONBYUNRKZZYDF-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.20
Rot. Bonds7

About 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one

3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one (PubChem CID 91426802) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one.

Molecular Properties

Compound Name3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one
PubChem CID91426802
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one
SMILESCCOC=C(NOC)c1c(O)c2ccc(OC3CCCCO3)c(C)c2oc1=O
InChIInChI=1S/C20H25NO7/c1-4-25-11-14(21-24-3)17-18(22)13-8-9-15(12(2)19(13)28-20(17)23)27-16-7-5-6-10-26-16/h8-9,11,16,21-22H,4-7,10H2,1-3H3
InChIKeyYONBYUNRKZZYDF-UHFFFAOYSA-N
XLogP3.20
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one?
The IUPAC name of 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one (CID 91426802) is 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one.
What is the SMILES notation for 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one?
The canonical SMILES for 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one is CCOC=C(NOC)c1c(O)c2ccc(OC3CCCCO3)c(C)c2oc1=O.
What is the InChIKey of 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one?
The InChIKey is YONBYUNRKZZYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-4-25-11-14(21-24-3)17-18(22)13-8-9-15(12(2)19(13)28-20(17)23)27-16-7-5-6-10-26-16/h8-9,11,16,21-22H,4-7,10H2,1-3H3.
What are the key properties of 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one?
3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one has a molecular weight of 391.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-1-(methoxyamino)ethenyl]-4-hydroxy-8-methyl-7-(oxan-2-yloxy)chromen-2-one is sourced from PubChem (CID 91426802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).