4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one

C30H31NO2 — CID 123261838

IUPAC4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
SMILESCc1ccc(C2=NOC3(CC(C(C)(C)C)c4ccccc4C3=O)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31NO2/c1-19-10-14-21(15-11-19)26-27(22-16-12-20(2)13-17-22)31-33-30(26)18-25(29(3,4)5)23-8-6-7-9-24(23)28(30)32/h6-17,25-26H,18H2,1-5H3
InChIKeyMZHKWVOBIKQWPQ-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.98
Rot. Bonds2

About 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one

4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one (PubChem CID 123261838) has the molecular formula C30H31NO2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one.

Molecular Properties

Compound Name4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
PubChem CID123261838
Molecular FormulaC30H31NO2
Molecular Weight437.58 g/mol
Exact Mass437.24
IUPAC Name4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
SMILESCc1ccc(C2=NOC3(CC(C(C)(C)C)c4ccccc4C3=O)C2c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31NO2/c1-19-10-14-21(15-11-19)26-27(22-16-12-20(2)13-17-22)31-33-30(26)18-25(29(3,4)5)23-8-6-7-9-24(23)28(30)32/h6-17,25-26H,18H2,1-5H3
InChIKeyMZHKWVOBIKQWPQ-UHFFFAOYSA-N
XLogP6.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-[2-(2,6-Difluorophenyl)-2-oxoethyl]phenyl]-2-methylphenyl]-5,5-dimethyl-1,2-oxazol-4-one
CID 148430082
4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 91067206
4-(4-(Methylsulfonyl)phenyl)-3-p-tolyl-3',4'-dihydro-1'h,4h-spiro[isoxazole-5,2'-naphthalen]-1'-one
CID 129886353
3-(p-Chlorophenyl)-4-phenyl-4,5-dihydroisoxazole-5-spiro-2'-1',2',3',4'-tetrahydronaphthalen-1'-one
CID 139058270
4-tert-Butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)-1,2,3,4-tetrahydrospiro[naphthalene-2,5'(4'H)-1,2-oxazol]-1-one
CID 139079533
3,4'-Diphenyl-3'-p-tolyl-4'H-spiro[indan-2,5'-[1,2]oxazol]-1-one
CID 139087728
4-(4-Methoxyphenyl)-4',4'-dimethyl-3-p-tolyl-3',4'-dihydro-1'H,3H-spiro[isoxazole-5,2'-naphthalen]-1'-one
CID 139087810
3-(4-fluorophenyl)-2',3'-dimethyl-4-phenylspiro[4H-1,2-oxazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 16103938
3,4-bis(4-fluorophenyl)-3'-methylspiro[4H-1,2-oxazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 16104371
3-(4-fluorophenyl)-3'-methyl-4-phenylspiro[4H-1,2-oxazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 16104372
3,4-bis(4-fluorophenyl)-2',3'-dimethylspiro[4H-1,2-oxazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 16104375
[3-(4-Tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone
CID 45123126

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
The IUPAC name of 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one (CID 123261838) is 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one.
What is the SMILES notation for 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
The canonical SMILES for 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one is Cc1ccc(C2=NOC3(CC(C(C)(C)C)c4ccccc4C3=O)C2c2ccc(C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
The InChIKey is MZHKWVOBIKQWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO2/c1-19-10-14-21(15-11-19)26-27(22-16-12-20(2)13-17-22)31-33-30(26)18-25(29(3,4)5)23-8-6-7-9-24(23)28(30)32/h6-17,25-26H,18H2,1-5H3.
What are the key properties of 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one has a molecular weight of 437.58 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one is sourced from PubChem (CID 123261838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).