4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one

C17H21NO4 — CID 171804318

IUPAC4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\CC(C)(C)CCO)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H21NO4/c1-11(18-10-17(2,3)8-9-19)14-15(20)12-6-4-5-7-13(12)22-16(14)21/h4-7,19-20H,8-10H2,1-3H3/b18-11+
InChIKeyZEQQIALNKGJBQA-WOJGMQOQSA-N
MW303.36 g/mol
LogP2.72
Rot. Bonds5

About 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one

4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one (PubChem CID 171804318) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one
PubChem CID171804318
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one
SMILESC/C(=N\CC(C)(C)CCO)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C17H21NO4/c1-11(18-10-17(2,3)8-9-19)14-15(20)12-6-4-5-7-13(12)22-16(14)21/h4-7,19-20H,8-10H2,1-3H3/b18-11+
InChIKeyZEQQIALNKGJBQA-WOJGMQOQSA-N
XLogP2.72
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
CID 146020961
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
CID 162651588
[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 135444488
[(Z)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 136884261
3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one
CID 146020943
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843
4-hydroxy-3-[N-(4-hydroxy-3-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 171392814
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
CID 139080929
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-acetyl-4-benzylchromen-2-one
CID 100994271

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one (CID 171804318) is 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one is C/C(=N\CC(C)(C)CCO)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one?
The InChIKey is ZEQQIALNKGJBQA-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(18-10-17(2,3)8-9-19)14-15(20)12-6-4-5-7-13(12)22-16(14)21/h4-7,19-20H,8-10H2,1-3H3/b18-11+.
What are the key properties of 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one?
4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one has a molecular weight of 303.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one is sourced from PubChem (CID 171804318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).