(E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal

C26H29NO4 — CID 174566113

IUPAC(E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal
SMILESCCOc1ccc(-c2nc(C/C=C(/C=O)c3ccccc3C(C)C)co2)cc1OCC
InChIInChI=1S/C26H29NO4/c1-5-29-24-14-12-19(15-25(24)30-6-2)26-27-21(17-31-26)13-11-20(16-28)23-10-8-7-9-22(23)18(3)4/h7-12,14-18H,5-6,13H2,1-4H3/b20-11-
InChIKeyQFJUMWBARVDWQB-JAIQZWGSSA-N
MW419.52 g/mol
LogP6.09
Rot. Bonds10

About (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal

(E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal (PubChem CID 174566113) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal
PubChem CID174566113
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal
SMILESCCOc1ccc(-c2nc(C/C=C(/C=O)c3ccccc3C(C)C)co2)cc1OCC
InChIInChI=1S/C26H29NO4/c1-5-29-24-14-12-19(15-25(24)30-6-2)26-27-21(17-31-26)13-11-20(16-28)23-10-8-7-9-22(23)18(3)4/h7-12,14-18H,5-6,13H2,1-4H3/b20-11-
InChIKeyQFJUMWBARVDWQB-JAIQZWGSSA-N
XLogP6.09
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]butan-2-one
CID 143462575
3-[2-(4-ethoxy-3-hydroxyphenyl)-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
CID 142695769
N-[[2-(3,4-dimethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-ethoxy-N-methylbenzamide
CID 68983058
1-[2-[4-(difluoromethoxy)-3-prop-2-enoxyphenyl]-1,3-oxazol-4-yl]-3-(2-ethoxyphenyl)propan-2-one
CID 69124952
3-[2-[4-(difluoromethoxy)-3-hydroxyphenyl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
CID 68984934
(2-phenyl-1,3-oxazol-4-yl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16564892
4-[(2-ethoxyphenoxy)methyl]-2-phenyl-1,3-oxazole
CID 78767319
3-(2-methoxyphenyl)-2-[[2-(4-methoxy-3-phenylmethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-oxopropanoic acid
CID 150066190
3-[2-[4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]-1-(2-ethoxyphenyl)propan-1-one
CID 68985754
2-[2-(4-ethoxy-3-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 96662741
2-ethoxy-N-[[2-[3-(3-hydroxypropyl)-4-methoxyphenyl]-1,3-oxazol-4-yl]methyl]benzamide
CID 141337828
2-(3,4-dichlorophenyl)-N-(3,4-diethoxyphenyl)-1,3-oxazole-4-carboxamide
CID 84552982

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal?
The IUPAC name of (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal (CID 174566113) is (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal.
What is the SMILES notation for (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal?
The canonical SMILES for (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal is CCOc1ccc(-c2nc(C/C=C(/C=O)c3ccccc3C(C)C)co2)cc1OCC.
What is the InChIKey of (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal?
The InChIKey is QFJUMWBARVDWQB-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H29NO4/c1-5-29-24-14-12-19(15-25(24)30-6-2)26-27-21(17-31-26)13-11-20(16-28)23-10-8-7-9-22(23)18(3)4/h7-12,14-18H,5-6,13H2,1-4H3/b20-11-.
What are the key properties of (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal?
(E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal has a molecular weight of 419.52 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]-2-(2-propan-2-ylphenyl)but-2-enal is sourced from PubChem (CID 174566113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).