2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine

C25H22ClNO — CID 134851550

IUPAC2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine
SMILESCC(C)(C)C1=Nc2ccccc2C(=C(c2ccccc2)c2ccc(Cl)cc2)O1
InChIInChI=1S/C25H22ClNO/c1-25(2,3)24-27-21-12-8-7-11-20(21)23(28-24)22(17-9-5-4-6-10-17)18-13-15-19(26)16-14-18/h4-16H,1-3H3
InChIKeyRNUQZMBDBSHYKB-UHFFFAOYSA-N
MW387.91 g/mol
LogP7.36
Rot. Bonds2

About 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine

2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine (PubChem CID 134851550) has the molecular formula C25H22ClNO and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine.

Molecular Properties

Compound Name2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine
PubChem CID134851550
Molecular FormulaC25H22ClNO
Molecular Weight387.91 g/mol
Exact Mass387.14
IUPAC Name2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine
SMILESCC(C)(C)C1=Nc2ccccc2C(=C(c2ccccc2)c2ccc(Cl)cc2)O1
InChIInChI=1S/C25H22ClNO/c1-25(2,3)24-27-21-12-8-7-11-20(21)23(28-24)22(17-9-5-4-6-10-17)18-13-15-19(26)16-14-18/h4-16H,1-3H3
InChIKeyRNUQZMBDBSHYKB-UHFFFAOYSA-N
XLogP7.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine?
The IUPAC name of 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine (CID 134851550) is 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine.
What is the SMILES notation for 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine?
The canonical SMILES for 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine is CC(C)(C)C1=Nc2ccccc2C(=C(c2ccccc2)c2ccc(Cl)cc2)O1.
What is the InChIKey of 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine?
The InChIKey is RNUQZMBDBSHYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO/c1-25(2,3)24-27-21-12-8-7-11-20(21)23(28-24)22(17-9-5-4-6-10-17)18-13-15-19(26)16-14-18/h4-16H,1-3H3.
What are the key properties of 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine?
2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine has a molecular weight of 387.91 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(4-chlorophenyl)-phenylmethylidene]-3,1-benzoxazine is sourced from PubChem (CID 134851550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).