dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate

C21H20O7 — CID 14069669

IUPACdimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate
SMILESCOC(=O)C(=O)C(c1ccccc1)C(OC)(C(=O)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H20O7/c1-26-19(24)17(22)16(14-10-6-4-7-11-14)21(28-3,18(23)20(25)27-2)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyZUSFENFLLRDDOH-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.80
Rot. Bonds8

About dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate

dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate (PubChem CID 14069669) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate.

Molecular Properties

Compound Namedimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate
PubChem CID14069669
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Namedimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate
SMILESCOC(=O)C(=O)C(c1ccccc1)C(OC)(C(=O)C(=O)OC)c1ccccc1
InChIInChI=1S/C21H20O7/c1-26-19(24)17(22)16(14-10-6-4-7-11-14)21(28-3,18(23)20(25)27-2)15-12-8-5-9-13-15/h4-13,16H,1-3H3
InChIKeyZUSFENFLLRDDOH-UHFFFAOYSA-N
XLogP1.80
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methoxy-4,4-dimethyl-2-oxo-3-phenyl-5-sulfanylidenepentanoate
CID 88603798
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 2-oxo-3,3-diphenylbutanoate
CID 44668509
methyl 3-fluoro-2-oxo-3,3-diphenylpropanoate
CID 134916444
3,3-difluoro-2-methoxy-2-phenylpropanoyl fluoride
CID 142787315
methyl 2-benzhydrylprop-2-enoate
CID 67016942
benzhydryl 2,2,2-triphenylacetate
CID 126186590
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
2-O-(benzhydrylamino) 1-O-methyl oxalate
CID 172828297
(1-chloro-1,2-diphenylpropan-2-yl)benzene
CID 146405776
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate?
The IUPAC name of dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate (CID 14069669) is dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate.
What is the SMILES notation for dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate?
The canonical SMILES for dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate is COC(=O)C(=O)C(c1ccccc1)C(OC)(C(=O)C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate?
The InChIKey is ZUSFENFLLRDDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-26-19(24)17(22)16(14-10-6-4-7-11-14)21(28-3,18(23)20(25)27-2)15-12-8-5-9-13-15/h4-13,16H,1-3H3.
What are the key properties of dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate?
dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate has a molecular weight of 384.38 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methoxy-2,5-dioxo-3,4-diphenylhexanedioate is sourced from PubChem (CID 14069669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).