4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one

C19H17NO3 — CID 162656278

IUPAC4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one
SMILESC/C(=N\Cc1ccccc1C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO3/c1-12-7-3-4-8-14(12)11-20-13(2)17-18(21)15-9-5-6-10-16(15)23-19(17)22/h3-10,21H,11H2,1-2H3/b20-13+
InChIKeyAZKPGNSSIYIQTE-DEDYPNTBSA-N
MW307.35 g/mol
LogP3.82
Rot. Bonds3

About 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one

4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one (PubChem CID 162656278) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one
PubChem CID162656278
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one
SMILESC/C(=N\Cc1ccccc1C)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C19H17NO3/c1-12-7-3-4-8-14(12)11-20-13(2)17-18(21)15-9-5-6-10-16(15)23-19(17)22/h3-10,21H,11H2,1-2H3/b20-13+
InChIKeyAZKPGNSSIYIQTE-DEDYPNTBSA-N
XLogP3.82
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one (CID 162656278) is 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one is C/C(=N\Cc1ccccc1C)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one?
The InChIKey is AZKPGNSSIYIQTE-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-7-3-4-8-14(12)11-20-13(2)17-18(21)15-9-5-6-10-16(15)23-19(17)22/h3-10,21H,11H2,1-2H3/b20-13+.
What are the key properties of 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one?
4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one has a molecular weight of 307.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]chromen-2-one is sourced from PubChem (CID 162656278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).