methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate

C41H38O15 — CID 142646154

IUPACmethyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate
SMILESCCOC(=O)c1ccccc1-c1cccc(OC(=O)CCOC(=O)OCCC(=O)Oc2cccc(-c3ccccc3C(=O)OCC)c2C(=O)OC)c1C(=O)OC
InChIInChI=1S/C41H38O15/c1-5-51-37(44)29-15-9-7-13-25(29)27-17-11-19-31(35(27)39(46)49-3)55-33(42)21-23-53-41(48)54-24-22-34(43)56-32-20-12-18-28(36(32)40(47)50-4)26-14-8-10-16-30(26)38(45)52-6-2/h7-20H,5-6,21-24H2,1-4H3
InChIKeyNXMVQKOKFJPUMQ-UHFFFAOYSA-N
MW770.74 g/mol
LogP6.39
Rot. Bonds16

About methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate

methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate (PubChem CID 142646154) has the molecular formula C41H38O15 and a molecular weight of 770.74 g/mol. Its IUPAC name is methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate
PubChem CID142646154
Molecular FormulaC41H38O15
Molecular Weight770.74 g/mol
Exact Mass770.22
IUPAC Namemethyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate
SMILESCCOC(=O)c1ccccc1-c1cccc(OC(=O)CCOC(=O)OCCC(=O)Oc2cccc(-c3ccccc3C(=O)OCC)c2C(=O)OC)c1C(=O)OC
InChIInChI=1S/C41H38O15/c1-5-51-37(44)29-15-9-7-13-25(29)27-17-11-19-31(35(27)39(46)49-3)55-33(42)21-23-53-41(48)54-24-22-34(43)56-32-20-12-18-28(36(32)40(47)50-4)26-14-8-10-16-30(26)38(45)52-6-2/h7-20H,5-6,21-24H2,1-4H3
InChIKeyNXMVQKOKFJPUMQ-UHFFFAOYSA-N
XLogP6.39
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.74
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate with MolForge

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Related Compounds

methyl 2-butanoyloxybenzoate
CID 836876
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid
CID 154182109
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
CID 155452030
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
methyl 2-(2-naphthalen-1-ylacetyl)oxybenzoate
CID 8764296
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
ethyl 2-pyren-1-ylbenzoate
CID 58219965
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate?
The IUPAC name of methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate (CID 142646154) is methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate.
What is the SMILES notation for methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate?
The canonical SMILES for methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate is CCOC(=O)c1ccccc1-c1cccc(OC(=O)CCOC(=O)OCCC(=O)Oc2cccc(-c3ccccc3C(=O)OCC)c2C(=O)OC)c1C(=O)OC.
What is the InChIKey of methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate?
The InChIKey is NXMVQKOKFJPUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38O15/c1-5-51-37(44)29-15-9-7-13-25(29)27-17-11-19-31(35(27)39(46)49-3)55-33(42)21-23-53-41(48)54-24-22-34(43)56-32-20-12-18-28(36(32)40(47)50-4)26-14-8-10-16-30(26)38(45)52-6-2/h7-20H,5-6,21-24H2,1-4H3.
What are the key properties of methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate?
methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate has a molecular weight of 770.74 g/mol, XLogP of 6.39, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate is sourced from PubChem (CID 142646154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).