[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C24H18N2O4 — CID 24585782

IUPAC[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C1=O
InChIInChI=1S/C24H18N2O4/c1-16-24(28)26(21-4-2-3-5-22(21)29-16)15-23(27)30-20-12-10-19(11-13-20)18-8-6-17(14-25)7-9-18/h2-13,16H,15H2,1H3
InChIKeyRORSMSRHVMNTIL-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.94
Rot. Bonds4

About [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 24585782) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID24585782
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C1=O
InChIInChI=1S/C24H18N2O4/c1-16-24(28)26(21-4-2-3-5-22(21)29-16)15-23(27)30-20-12-10-19(11-13-20)18-8-6-17(14-25)7-9-18/h2-13,16H,15H2,1H3
InChIKeyRORSMSRHVMNTIL-UHFFFAOYSA-N
XLogP3.94
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 24585782) is [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CC1Oc2ccccc2N(CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)C1=O.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is RORSMSRHVMNTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-16-24(28)26(21-4-2-3-5-22(21)29-16)15-23(27)30-20-12-10-19(11-13-20)18-8-6-17(14-25)7-9-18/h2-13,16H,15H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 398.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 24585782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).