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

C27H25NO5 — CID 50885556

IUPAC4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESCCOc1ccc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)cc1OC
InChIInChI=1S/C27H25NO5/c1-3-32-23-15-14-20(16-24(23)31-2)21(17-22(29)18-10-6-4-7-11-18)25-26(28-33-27(25)30)19-12-8-5-9-13-19/h4-16,21,25H,3,17H2,1-2H3
InChIKeyPGZABKPIEBHXPL-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.03
Rot. Bonds9

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

4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one (PubChem CID 50885556) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
PubChem CID50885556
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
SMILESCCOc1ccc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)cc1OC
InChIInChI=1S/C27H25NO5/c1-3-32-23-15-14-20(16-24(23)31-2)21(17-22(29)18-10-6-4-7-11-18)25-26(28-33-27(25)30)19-12-8-5-9-13-19/h4-16,21,25H,3,17H2,1-2H3
InChIKeyPGZABKPIEBHXPL-UHFFFAOYSA-N
XLogP5.03
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.03
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-(3,4-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 50885318
3-(4-ethoxy-3-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825209
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
4-[[2-(1-ethoxyethenyl)-4,5-dimethoxyphenyl]methyl]-3-phenyl-4H-1,2-oxazol-5-one
CID 142535266
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
(4S)-4-[(1R)-3-oxo-1,3-diphenylpropyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 23244344
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7630583

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The IUPAC name of 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one (CID 50885556) is 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one is CCOc1ccc(C(CC(=O)c2ccccc2)C2C(=O)ON=C2c2ccccc2)cc1OC.
What is the InChIKey of 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
The InChIKey is PGZABKPIEBHXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-3-32-23-15-14-20(16-24(23)31-2)21(17-22(29)18-10-6-4-7-11-18)25-26(28-33-27(25)30)19-12-8-5-9-13-19/h4-16,21,25H,3,17H2,1-2H3.
What are the key properties of 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one?
4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one has a molecular weight of 443.50 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethoxy-3-methoxyphenyl)-3-oxo-3-phenylpropyl]-3-phenyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 50885556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).