2-methyl-4-oxo-2,3-diphenoxybut-3-enal

C17H14O4 — CID 24813858

IUPAC2-methyl-4-oxo-2,3-diphenoxybut-3-enal
SMILESCC(C=O)(Oc1ccccc1)C(=C=O)Oc1ccccc1
InChIInChI=1S/C17H14O4/c1-17(13-19,21-15-10-6-3-7-11-15)16(12-18)20-14-8-4-2-5-9-14/h2-11,13H,1H3
InChIKeyJEZOHBLUHSSLDK-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.82
Rot. Bonds6

About 2-methyl-4-oxo-2,3-diphenoxybut-3-enal

2-methyl-4-oxo-2,3-diphenoxybut-3-enal (PubChem CID 24813858) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-methyl-4-oxo-2,3-diphenoxybut-3-enal.

Molecular Properties

Compound Name2-methyl-4-oxo-2,3-diphenoxybut-3-enal
PubChem CID24813858
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2-methyl-4-oxo-2,3-diphenoxybut-3-enal
SMILESCC(C=O)(Oc1ccccc1)C(=C=O)Oc1ccccc1
InChIInChI=1S/C17H14O4/c1-17(13-19,21-15-10-6-3-7-11-15)16(12-18)20-14-8-4-2-5-9-14/h2-11,13H,1H3
InChIKeyJEZOHBLUHSSLDK-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal
CID 54049672
phenyl 3,3-dimethyl-4-oxobutanoate
CID 162705347
3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal
CID 173307371
methyl 2-hydroxy-2-phenoxypropanoate
CID 67592988
1-chloro-1-phenoxyethanol
CID 66681023
methyl 2-chloro-2-phenoxypropanoate
CID 21294963
(Z)-3-(dimethylamino)-2-phenoxyprop-2-enal
CID 6932948
phenyl 4-tert-butylbenzoate
CID 733785
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl 2-methylpenta-2,3-dienoate
CID 175306747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-2,3-diphenoxybut-3-enal?
The IUPAC name of 2-methyl-4-oxo-2,3-diphenoxybut-3-enal (CID 24813858) is 2-methyl-4-oxo-2,3-diphenoxybut-3-enal.
What is the SMILES notation for 2-methyl-4-oxo-2,3-diphenoxybut-3-enal?
The canonical SMILES for 2-methyl-4-oxo-2,3-diphenoxybut-3-enal is CC(C=O)(Oc1ccccc1)C(=C=O)Oc1ccccc1.
What is the InChIKey of 2-methyl-4-oxo-2,3-diphenoxybut-3-enal?
The InChIKey is JEZOHBLUHSSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-17(13-19,21-15-10-6-3-7-11-15)16(12-18)20-14-8-4-2-5-9-14/h2-11,13H,1H3.
What are the key properties of 2-methyl-4-oxo-2,3-diphenoxybut-3-enal?
2-methyl-4-oxo-2,3-diphenoxybut-3-enal has a molecular weight of 282.30 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-2,3-diphenoxybut-3-enal is sourced from PubChem (CID 24813858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).