4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one

C18H15NO4 — CID 162651588

IUPAC4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
SMILESC/C(=N\OCc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H15NO4/c1-12(19-22-11-13-7-3-2-4-8-13)16-17(20)14-9-5-6-10-15(14)23-18(16)21/h2-10,20H,11H2,1H3/b19-12+
InChIKeyOUGLZVYQQBDEQI-XDHOZWIPSA-N
MW309.32 g/mol
LogP3.44
Rot. Bonds4

About 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one

4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one (PubChem CID 162651588) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
PubChem CID162651588
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
SMILESC/C(=N\OCc1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C18H15NO4/c1-12(19-22-11-13-7-3-2-4-8-13)16-17(20)14-9-5-6-10-15(14)23-18(16)21/h2-10,20H,11H2,1H3/b19-12+
InChIKeyOUGLZVYQQBDEQI-XDHOZWIPSA-N
XLogP3.44
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.44
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

4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
CID 146020961
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 135444488
[(Z)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 136884261
4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one
CID 171804318
3-acetyl-4-benzylchromen-2-one
CID 100994271
3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one
CID 146020943
4-hydroxy-3-[N-(4-hydroxy-3-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 171392814
3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]chromen-2-one
CID 177375369

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one (CID 162651588) is 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one is C/C(=N\OCc1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one?
The InChIKey is OUGLZVYQQBDEQI-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H15NO4/c1-12(19-22-11-13-7-3-2-4-8-13)16-17(20)14-9-5-6-10-15(14)23-18(16)21/h2-10,20H,11H2,1H3/b19-12+.
What are the key properties of 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one?
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one has a molecular weight of 309.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one is sourced from PubChem (CID 162651588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).