(2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one

C28H27NO3 — CID 139087810

IUPAC(2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one
SMILESCOc1ccc([C@H]2C(c3ccc(C)cc3)=NO[C@@]23CC(C)(C)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H27NO3/c1-18-9-11-20(12-10-18)25-24(19-13-15-21(31-4)16-14-19)28(32-29-25)17-27(2,3)23-8-6-5-7-22(23)26(28)30/h5-16,24H,17H2,1-4H3/t24-,28-/m0/s1
InChIKeyBXPUAQPNVFFAOP-CUBQBAPOSA-N
MW425.53 g/mol
LogP5.82
Rot. Bonds3

About (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one

(2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one (PubChem CID 139087810) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one.

Molecular Properties

Compound Name(2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one
PubChem CID139087810
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one
SMILESCOc1ccc([C@H]2C(c3ccc(C)cc3)=NO[C@@]23CC(C)(C)c2ccccc2C3=O)cc1
InChIInChI=1S/C28H27NO3/c1-18-9-11-20(12-10-18)25-24(19-13-15-21(31-4)16-14-19)28(32-29-25)17-27(2,3)23-8-6-5-7-22(23)26(28)30/h5-16,24H,17H2,1-4H3/t24-,28-/m0/s1
InChIKeyBXPUAQPNVFFAOP-CUBQBAPOSA-N
XLogP5.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-3,4-dihydro-1(2H)-naphthalenone O-(2-fluorobenzoyl)oxime
CID 5344850
10-[(4-Methoxyphenyl)methoxyimino]anthracen-9-one
CID 46855324
[[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 (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one?
The IUPAC name of (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one (CID 139087810) is (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one.
What is the SMILES notation for (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one?
The canonical SMILES for (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one is COc1ccc([C@H]2C(c3ccc(C)cc3)=NO[C@@]23CC(C)(C)c2ccccc2C3=O)cc1.
What is the InChIKey of (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one?
The InChIKey is BXPUAQPNVFFAOP-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H27NO3/c1-18-9-11-20(12-10-18)25-24(19-13-15-21(31-4)16-14-19)28(32-29-25)17-27(2,3)23-8-6-5-7-22(23)26(28)30/h5-16,24H,17H2,1-4H3/t24-,28-/m0/s1.
What are the key properties of (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one?
(2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one has a molecular weight of 425.53 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'S)-4'-(4-methoxyphenyl)-4,4-dimethyl-3'-(4-methylphenyl)spiro[3H-naphthalene-2,5'-4H-1,2-oxazole]-1-one is sourced from PubChem (CID 139087810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).