(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one

C24H19NO5 — CID 102154957

IUPAC(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@]3(C(=O)Oc4ccccc43)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H19NO5/c1-27-17-11-7-15(8-12-17)21-22(16-9-13-18(28-2)14-10-16)25-30-24(21)19-5-3-4-6-20(19)29-23(24)26/h3-14,21H,1-2H3/t21-,24+/m1/s1
InChIKeyXJLAMBLYFSDZSH-QPPBQGQZSA-N
MW401.42 g/mol
LogP4.04
Rot. Bonds4

About (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one

(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 102154957) has the molecular formula C24H19NO5 and a molecular weight of 401.42 g/mol. Its IUPAC name is (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one
PubChem CID102154957
Molecular FormulaC24H19NO5
Molecular Weight401.42 g/mol
Exact Mass401.13
IUPAC Name(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one
SMILESCOc1ccc(C2=NO[C@]3(C(=O)Oc4ccccc43)[C@@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H19NO5/c1-27-17-11-7-15(8-12-17)21-22(16-9-13-18(28-2)14-10-16)25-30-24(21)19-5-3-4-6-20(19)29-23(24)26/h3-14,21H,1-2H3/t21-,24+/m1/s1
InChIKeyXJLAMBLYFSDZSH-QPPBQGQZSA-N
XLogP4.04
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S,4'R)-4'-(4-methoxyphenyl)-3'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 12981966
(3S,4'R)-7-chloro-3'-(4-methoxyphenyl)-4'-phenylspiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73054745
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
1-[5-hydroxy-3-(4-methoxyphenyl)-4-phenyl-4H-1,2-oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 140536855
(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7555041
(1S,5S,7S,11S)-2,10-bis(2,6-dichlorophenyl)-1,11-bis(4-methoxyphenyl)-4,8-dioxa-3,9-diazadispiro[4.1.47.35]tetradeca-2,9-dien-6-one
CID 139066110
9,9-bis(4-methoxyphenyl)xanthene
CID 139202599
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
(4S,5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988226
(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 95988225
(4S,5R)-3-(4-methoxyphenyl)-5-phenyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyl)-4H-1,2-oxazole
CID 73295001
(3S,4'R)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477

Frequently Asked Questions

What is the IUPAC name of (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one (CID 102154957) is (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one is COc1ccc(C2=NO[C@]3(C(=O)Oc4ccccc43)[C@@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is XJLAMBLYFSDZSH-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H19NO5/c1-27-17-11-7-15(8-12-17)21-22(16-9-13-18(28-2)14-10-16)25-30-24(21)19-5-3-4-6-20(19)29-23(24)26/h3-14,21H,1-2H3/t21-,24+/m1/s1.
What are the key properties of (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one?
(3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 401.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'R)-3',4'-bis(4-methoxyphenyl)spiro[1-benzofuran-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 102154957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).