2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal

C23H20O4 — CID 54049672

IUPAC2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal
SMILESCC(C=O)(Oc1ccccc1)C(=O)C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4/c1-23(17-24,27-20-15-9-4-10-16-20)22(25)21(18-11-5-2-6-12-18)26-19-13-7-3-8-14-19/h2-17,21H,1H3
InChIKeyREXDKPQAMGDOSP-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.41
Rot. Bonds8

About 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal

2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal (PubChem CID 54049672) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal.

Molecular Properties

Compound Name2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal
PubChem CID54049672
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal
SMILESCC(C=O)(Oc1ccccc1)C(=O)C(Oc1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4/c1-23(17-24,27-20-15-9-4-10-16-20)22(25)21(18-11-5-2-6-12-18)26-19-13-7-3-8-14-19/h2-17,21H,1H3
InChIKeyREXDKPQAMGDOSP-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-oxo-2,3-diphenoxybut-3-enal
CID 24813858
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
N-pentan-3-yl-2-phenoxy-2-phenylacetamide
CID 55752773
(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
CID 21063794
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
(2R)-N'-(2,2-dichloroacetyl)-2-phenoxy-2-phenylacetohydrazide
CID 98517028
tert-butyl 2-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 101225884
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal
CID 173307371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal?
The IUPAC name of 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal (CID 54049672) is 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal.
What is the SMILES notation for 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal?
The canonical SMILES for 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal is CC(C=O)(Oc1ccccc1)C(=O)C(Oc1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal?
The InChIKey is REXDKPQAMGDOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-23(17-24,27-20-15-9-4-10-16-20)22(25)21(18-11-5-2-6-12-18)26-19-13-7-3-8-14-19/h2-17,21H,1H3.
What are the key properties of 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal?
2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal has a molecular weight of 360.41 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2,4-diphenoxy-4-phenylbutanal is sourced from PubChem (CID 54049672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).