4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one

C26H23NO5 — CID 50885318

IUPAC4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)cc1OC
InChIInChI=1S/C26H23NO5/c1-30-22-14-13-19(15-23(22)31-2)20(16-21(28)17-9-5-3-6-10-17)24-25(27-32-26(24)29)18-11-7-4-8-12-18/h3-15,20,24H,16H2,1-2H3
InChIKeyDSKISKGSDVLYTH-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.64
Rot. Bonds8

About 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one

4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one (PubChem CID 50885318) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
PubChem CID50885318
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)cc1OC
InChIInChI=1S/C26H23NO5/c1-30-22-14-13-19(15-23(22)31-2)20(16-21(28)17-9-5-3-6-10-17)24-25(27-32-26(24)29)18-11-7-4-8-12-18/h3-15,20,24H,16H2,1-2H3
InChIKeyDSKISKGSDVLYTH-UHFFFAOYSA-N
XLogP4.64
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 50885556
4-[1-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 50885572
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
3-(3-chloroanilino)-3-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 132592112
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
3-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 132592017
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
(4S)-4-[(1R)-3-oxo-1,3-diphenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244344
4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 142535266
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one (CID 50885318) is 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one is COc1ccc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The InChIKey is DSKISKGSDVLYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-30-22-14-13-19(15-23(22)31-2)20(16-21(28)17-9-5-3-6-10-17)24-25(27-32-26(24)29)18-11-7-4-8-12-18/h3-15,20,24H,16H2,1-2H3.
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one has a molecular weight of 429.47 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 50885318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).