[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate

C24H19NO4 — CID 139665515

IUPAC[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
SMILESCc1cc(C=C2Oc3ccccc3NC2=O)cc(C)c1OC(=O)c1ccccc1
InChIInChI=1S/C24H19NO4/c1-15-12-17(14-21-23(26)25-19-10-6-7-11-20(19)28-21)13-16(2)22(15)29-24(27)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,25,26)
InChIKeyBMIORYZTBIKQHY-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.89
Rot. Bonds3

About [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate

[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate (PubChem CID 139665515) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
PubChem CID139665515
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
SMILESCc1cc(C=C2Oc3ccccc3NC2=O)cc(C)c1OC(=O)c1ccccc1
InChIInChI=1S/C24H19NO4/c1-15-12-17(14-21-23(26)25-19-10-6-7-11-20(19)28-21)13-16(2)22(15)29-24(27)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,25,26)
InChIKeyBMIORYZTBIKQHY-UHFFFAOYSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate?
The IUPAC name of [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate (CID 139665515) is [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate?
The canonical SMILES for [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate is Cc1cc(C=C2Oc3ccccc3NC2=O)cc(C)c1OC(=O)c1ccccc1.
What is the InChIKey of [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate?
The InChIKey is BMIORYZTBIKQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-15-12-17(14-21-23(26)25-19-10-6-7-11-20(19)28-21)13-16(2)22(15)29-24(27)18-8-4-3-5-9-18/h3-14H,1-2H3,(H,25,26).
What are the key properties of [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate?
[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate has a molecular weight of 385.42 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 139665515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).