2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one

C23H28ClNO2 — CID 2864556

IUPAC2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESC=CC1Oc2ccc(Cl)cc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2
InChIInChI=1S/C23H28ClNO2/c1-8-19-23(25-17-11-14(24)9-10-18(17)27-19)12-15(21(2,3)4)20(26)16(13-23)22(5,6)7/h8-13,19,25H,1H2,2-7H3
InChIKeyRUYXBXQMOZOPDU-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.97
Rot. Bonds1

About 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one

2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 2864556) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID2864556
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESC=CC1Oc2ccc(Cl)cc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2
InChIInChI=1S/C23H28ClNO2/c1-8-19-23(25-17-11-14(24)9-10-18(17)27-19)12-15(21(2,3)4)20(26)16(13-23)22(5,6)7/h8-13,19,25H,1H2,2-7H3
InChIKeyRUYXBXQMOZOPDU-UHFFFAOYSA-N
XLogP5.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one (CID 2864556) is 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one is C=CC1Oc2ccc(Cl)cc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2.
What is the InChIKey of 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is RUYXBXQMOZOPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-8-19-23(25-17-11-14(24)9-10-18(17)27-19)12-15(21(2,3)4)20(26)16(13-23)22(5,6)7/h8-13,19,25H,1H2,2-7H3.
What are the key properties of 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 385.94 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 2864556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).