(2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

C30H23NO2 — CID 139087728

IUPAC(2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESCc1ccc(C2=NO[C@@]3(C(=O)c4ccccc4[C@H]3c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C30H23NO2/c1-20-16-18-23(19-17-20)28-27(22-12-6-3-7-13-22)30(33-31-28)26(21-10-4-2-5-11-21)24-14-8-9-15-25(24)29(30)32/h2-19,26-27H,1H3/t26-,27-,30-/m1/s1
InChIKeyMKRAOLSOVGFYRT-YCVRVPNXSA-N
MW429.52 g/mol
LogP6.28
Rot. Bonds3

About (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

(2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (PubChem CID 139087728) has the molecular formula C30H23NO2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.

Molecular Properties

Compound Name(2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
PubChem CID139087728
Molecular FormulaC30H23NO2
Molecular Weight429.52 g/mol
Exact Mass429.17
IUPAC Name(2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESCc1ccc(C2=NO[C@@]3(C(=O)c4ccccc4[C@H]3c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C30H23NO2/c1-20-16-18-23(19-17-20)28-27(22-12-6-3-7-13-22)30(33-31-28)26(21-10-4-2-5-11-21)24-14-8-9-15-25(24)29(30)32/h2-19,26-27H,1H3/t26-,27-,30-/m1/s1
InChIKeyMKRAOLSOVGFYRT-YCVRVPNXSA-N
XLogP6.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one with MolForge

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Related Compounds

[4-Phenyl-4,5-dihydro-1',3'-dioxospiro[isoxazole-5,2-indane]-3-yl](phenyl)methanone
CID 2815435
4-tert-butyl-3',4'-bis(4-methylphenyl)spiro[3,4-dihydronaphthalene-2,5'-4H-1,2-oxazole]-1-one
CID 123261838
(2S,3S,4'S)-3-methyl-3',4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
CID 139053965
[4-(4-Methylphenyl)-4,5-dihydro-1',3'-dioxospiro[isoxazole-5,2-indane]-3-yl](phenyl)methanone
CID 2815436
3'-methylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
CID 58433195
2-trityloxyimino-3H-inden-1-one
CID 85753182
(4S)-3-benzoyl-4-phenylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 1236177
(4R)-3-benzoyl-4-phenylspiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 6553005
(4S)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 6976157
(4R)-3-benzoyl-4-(4-methylphenyl)spiro[4H-1,2-oxazole-5,2'-indene]-1',3'-dione
CID 7195208
3'-(4-chlorophenyl)-4'-phenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
CID 10937623
[5-benzoyl-3-(4-propan-2-ylphenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
CID 11732047

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The IUPAC name of (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (CID 139087728) is (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.
What is the SMILES notation for (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The canonical SMILES for (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is Cc1ccc(C2=NO[C@@]3(C(=O)c4ccccc4[C@H]3c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The InChIKey is MKRAOLSOVGFYRT-YCVRVPNXSA-N. The full InChI is InChI=1S/C30H23NO2/c1-20-16-18-23(19-17-20)28-27(22-12-6-3-7-13-22)30(33-31-28)26(21-10-4-2-5-11-21)24-14-8-9-15-25(24)29(30)32/h2-19,26-27H,1H3/t26-,27-,30-/m1/s1.
What are the key properties of (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
(2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one has a molecular weight of 429.52 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4'R)-3'-(4-methylphenyl)-3,4'-diphenylspiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is sourced from PubChem (CID 139087728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).