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

C30H31NO3 — CID 139079533

IUPAC(2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
SMILESCOc1ccc([C@@H]2C(c3ccc(C)cc3)=NO[C@]23C[C@H](C(C)(C)C)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H31NO3/c1-19-10-12-21(13-11-19)27-26(20-14-16-22(33-5)17-15-20)30(34-31-27)18-25(29(2,3)4)23-8-6-7-9-24(23)28(30)32/h6-17,25-26H,18H2,1-5H3/t25-,26+,30+/m0/s1
InChIKeyGEJHNVBAPWYMKK-LUXHBGHRSA-N
MW453.58 g/mol
LogP6.68
Rot. Bonds3

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

(2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one (PubChem CID 139079533) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one.

Molecular Properties

Compound Name(2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
PubChem CID139079533
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name(2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
SMILESCOc1ccc([C@@H]2C(c3ccc(C)cc3)=NO[C@]23C[C@H](C(C)(C)C)c2ccccc2C3=O)cc1
InChIInChI=1S/C30H31NO3/c1-19-10-12-21(13-11-19)27-26(20-14-16-22(33-5)17-15-20)30(34-31-27)18-25(29(2,3)4)23-8-6-7-9-24(23)28(30)32/h6-17,25-26H,18H2,1-5H3/t25-,26+,30+/m0/s1
InChIKeyGEJHNVBAPWYMKK-LUXHBGHRSA-N
XLogP6.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one with MolForge

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Related Compounds

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[[4-[(4-Methoxyphenyl)methyl]cyclohexylidene]amino] 4-tert-butylbenzoate
CID 2802484
[(10-Oxoanthracen-9-ylidene)amino] 4-methoxybenzoate
CID 46855161
1,8-Dimethoxy-10-[(4-methoxyphenyl)methoxyimino]anthracen-9-one
CID 46855474
[(E)-[(8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]amino] 4-(selenocyanatomethyl)benzoate
CID 168290799
(E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one
CID 171354390
3'-(4-methoxy)phenyl,5'-isoxazol]-4(1H)-one
CID 405544
3',4'-bis(4-methoxyphenyl)spiro[1H-isothiochromene-3,5'-4H-1,2-oxazole]-4-one
CID 405546
4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[1H-isothiochromene-3,5'-4H-1,2-oxazole]-4-one
CID 76319971
[(E)-1-[2-(4-methoxyphenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138967501
[(1E)-7-Methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]amino 2-iodobenzoate
CID 9533029

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
The IUPAC name of (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one (CID 139079533) is (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one.
What is the SMILES notation for (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
The canonical SMILES for (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one is COc1ccc([C@@H]2C(c3ccc(C)cc3)=NO[C@]23C[C@H](C(C)(C)C)c2ccccc2C3=O)cc1.
What is the InChIKey of (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
The InChIKey is GEJHNVBAPWYMKK-LUXHBGHRSA-N. The full InChI is InChI=1S/C30H31NO3/c1-19-10-12-21(13-11-19)27-26(20-14-16-22(33-5)17-15-20)30(34-31-27)18-25(29(2,3)4)23-8-6-7-9-24(23)28(30)32/h6-17,25-26H,18H2,1-5H3/t25-,26+,30+/m0/s1.
What are the key properties of (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one?
(2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one has a molecular weight of 453.58 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4'R)-4-tert-butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one is sourced from PubChem (CID 139079533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).