4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one

C16H17NO3 — CID 135440916

IUPAC4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one
SMILESC/C(=N\Cc1ccc(C)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H17NO3/c1-10-4-6-13(7-5-10)9-17-12(3)15-14(18)8-11(2)20-16(15)19/h4-8,18H,9H2,1-3H3/b17-12+
InChIKeyJCDMEQDTZJOEEI-SFQUDFHCSA-N
MW271.32 g/mol
LogP2.97
Rot. Bonds3

About 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one

4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one (PubChem CID 135440916) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one
PubChem CID135440916
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one
SMILESC/C(=N\Cc1ccc(C)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C16H17NO3/c1-10-4-6-13(7-5-10)9-17-12(3)15-14(18)8-11(2)20-16(15)19/h4-8,18H,9H2,1-3H3/b17-12+
InChIKeyJCDMEQDTZJOEEI-SFQUDFHCSA-N
XLogP2.97
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 135423528
CID 135423528
CID 135519705
CID 135519705
CID 135421538
CID 135421538
CID 137274108
CID 137274108
CID 135409091
CID 135409091
CID 146679614
CID 146679614
CID 134924977
CID 134924977
CID 135457795
CID 135457795
CID 135465695
CID 135465695
CID 135798470
CID 135798470
CID 136806273
CID 136806273
CID 136806274
CID 136806274

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one (CID 135440916) is 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one is C/C(=N\Cc1ccc(C)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one?
The InChIKey is JCDMEQDTZJOEEI-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-4-6-13(7-5-10)9-17-12(3)15-14(18)8-11(2)20-16(15)19/h4-8,18H,9H2,1-3H3/b17-12+.
What are the key properties of 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one?
4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one has a molecular weight of 271.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-[C-methyl-N-[(4-methylphenyl)methyl]carbonimidoyl]pyran-2-one is sourced from PubChem (CID 135440916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).