methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate

C20H20O6 — CID 14121889

IUPACmethyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(OC(C)=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H20O6/c1-13(21)26-18(15-8-10-17(11-9-15)20(23)25-3)12-14-4-6-16(7-5-14)19(22)24-2/h4-11,18H,12H2,1-3H3
InChIKeyGVNTYBVZXVJSOT-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.11
Rot. Bonds6

About methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate

methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate (PubChem CID 14121889) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
PubChem CID14121889
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Namemethyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CC(OC(C)=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C20H20O6/c1-13(21)26-18(15-8-10-17(11-9-15)20(23)25-3)12-14-4-6-16(7-5-14)19(22)24-2/h4-11,18H,12H2,1-3H3
InChIKeyGVNTYBVZXVJSOT-UHFFFAOYSA-N
XLogP3.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methoxypropyl)benzoate
CID 57294671
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358
methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
CID 10376814
2-[(4-methoxycarbonylphenyl)methyl]-6-oxoheptanoic acid
CID 139771422
methyl 4-[1-(4-methylphenyl)pentan-2-yl]benzoate
CID 70909503
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-[2-(4-tert-butylphenyl)-3-(hydroxyamino)propyl]benzoate
CID 90179776
dimethyl (2R,3S)-2-hydroxy-3-[(4-methoxycarbonylphenyl)methyl]butanedioate
CID 11381321
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate (CID 14121889) is methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate is COC(=O)c1ccc(CC(OC(C)=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
The InChIKey is GVNTYBVZXVJSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-13(21)26-18(15-8-10-17(11-9-15)20(23)25-3)12-14-4-6-16(7-5-14)19(22)24-2/h4-11,18H,12H2,1-3H3.
What are the key properties of methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate?
methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate has a molecular weight of 356.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-acetyloxy-2-(4-methoxycarbonylphenyl)ethyl]benzoate is sourced from PubChem (CID 14121889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).