2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one

C27H30N2O4 — CID 3114448

IUPAC2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1ccccc1OC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N2O4/c1-25(2,3)19-15-27(16-20(23(19)30)26(4,5)6)24(17-11-13-18(14-12-17)29(31)32)33-22-10-8-7-9-21(22)28-27/h7-16,24,28H,1-6H3
InChIKeyUDSFBCNQXCPMGT-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.41
Rot. Bonds2

About 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one

2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 3114448) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID3114448
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1ccccc1OC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H30N2O4/c1-25(2,3)19-15-27(16-20(23(19)30)26(4,5)6)24(17-11-13-18(14-12-17)29(31)32)33-22-10-8-7-9-21(22)28-27/h7-16,24,28H,1-6H3
InChIKeyUDSFBCNQXCPMGT-UHFFFAOYSA-N
XLogP6.41
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(2S,3S,4S)-3-chloro-3-nitro-2-(4-nitrophenyl)-2,4-dihydrochromen-4-ol
CID 46946643
(2S,3S)-1'-methyl-2-(4-nitrobenzoyl)spiro[2,4-dihydro-1,4-benzoxazine-3,3'-indole]-2'-one
CID 102497486
2',6'-ditert-butyl-6-chloro-2-ethenylspiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one
CID 2864556
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
2-(4-nitrophenyl)-2H-chromene-3-carbaldehyde
CID 23958440
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one
CID 139228680
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one
CID 134924354

Frequently Asked Questions

What is the IUPAC name of 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one (CID 3114448) is 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one is CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)Nc1ccccc1OC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is UDSFBCNQXCPMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-25(2,3)19-15-27(16-20(23(19)30)26(4,5)6)24(17-11-13-18(14-12-17)29(31)32)33-22-10-8-7-9-21(22)28-27/h7-16,24,28H,1-6H3.
What are the key properties of 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one?
2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 446.55 g/mol, XLogP of 6.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',6'-ditert-butyl-2-(4-nitrophenyl)spiro[2,4-dihydro-1,4-benzoxazine-3,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 3114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).