2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione

C23H21N3O4 — CID 164890171

IUPAC2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione
SMILESCc1ccccc1Cn1nnc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c2c1=O
InChIInChI=1S/C23H21N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,29H,5,8-9,12H2,1-2H3
InChIKeyVFCYHRIRIKPQEF-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.05
Rot. Bonds3

About 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione

2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione (PubChem CID 164890171) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione
PubChem CID164890171
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione
SMILESCc1ccccc1Cn1nnc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c2c1=O
InChIInChI=1S/C23H21N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,29H,5,8-9,12H2,1-2H3
InChIKeyVFCYHRIRIKPQEF-UHFFFAOYSA-N
XLogP3.05
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione?
The IUPAC name of 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione (CID 164890171) is 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione?
The canonical SMILES for 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione is Cc1ccccc1Cn1nnc2ccc(C(O)=C3C(=O)CCCC3=O)c(C)c2c1=O.
What is the InChIKey of 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione?
The InChIKey is VFCYHRIRIKPQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,29H,5,8-9,12H2,1-2H3.
What are the key properties of 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione?
2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione has a molecular weight of 403.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[5-methyl-3-[(2-methylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]methylidene]cyclohexane-1,3-dione is sourced from PubChem (CID 164890171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).