7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one

C23H23NO4 — CID 123265462

IUPAC7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one
SMILESCC(C)=CCOc1ccc2cc(C(C)=NOCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C23H23NO4/c1-16(2)11-12-26-20-10-9-19-13-21(23(25)28-22(19)14-20)17(3)24-27-15-18-7-5-4-6-8-18/h4-11,13-14H,12,15H2,1-3H3
InChIKeySGTOUQDJMJWUKM-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.08
Rot. Bonds7

About 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one

7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one (PubChem CID 123265462) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one.

Molecular Properties

Compound Name7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one
PubChem CID123265462
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one
SMILESCC(C)=CCOc1ccc2cc(C(C)=NOCc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C23H23NO4/c1-16(2)11-12-26-20-10-9-19-13-21(23(25)28-22(19)14-20)17(3)24-27-15-18-7-5-4-6-8-18/h4-11,13-14H,12,15H2,1-3H3
InChIKeySGTOUQDJMJWUKM-UHFFFAOYSA-N
XLogP5.08
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one;7-(3-methylbut-2-enoxy)chromen-2-one
CID 145196276
1-(3-methylbut-2-enoxy)-4-phenylmethoxybenzene
CID 132530536
3-(2,5-dimethoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 4966436
6-(3,7-dimethylocta-2,6-dienoxy)-1-benzofuran-2-carboxylic acid
CID 54108801
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
2-oxo-7-phenylmethoxy-N-(4-sulfamoylphenyl)chromene-3-carboxamide
CID 175811083
7-methoxy-2-oxo-N'-(2-phenylacetyl)chromene-3-carbohydrazide
CID 5262581
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
3-acetyl-7-butoxychromen-2-one
CID 166072598
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
CID 162651588

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one?
The IUPAC name of 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one (CID 123265462) is 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one.
What is the SMILES notation for 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one?
The canonical SMILES for 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one is CC(C)=CCOc1ccc2cc(C(C)=NOCc3ccccc3)c(=O)oc2c1.
What is the InChIKey of 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one?
The InChIKey is SGTOUQDJMJWUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-16(2)11-12-26-20-10-9-19-13-21(23(25)28-22(19)14-20)17(3)24-27-15-18-7-5-4-6-8-18/h4-11,13-14H,12,15H2,1-3H3.
What are the key properties of 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one?
7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one has a molecular weight of 377.44 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbut-2-enoxy)-3-(C-methyl-N-phenylmethoxycarbonimidoyl)chromen-2-one is sourced from PubChem (CID 123265462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).