diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate

C22H22O8 — CID 155452030

IUPACdiethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cccc(COC(=O)c2ccccc2C(=O)OC)c1C(=O)OCC
InChIInChI=1S/C22H22O8/c1-4-28-21(25)17-12-8-9-14(18(17)22(26)29-5-2)13-30-20(24)16-11-7-6-10-15(16)19(23)27-3/h6-12H,4-5,13H2,1-3H3
InChIKeyDTBAPRACLRZLAH-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.18
Rot. Bonds8

About diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate

diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate (PubChem CID 155452030) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
PubChem CID155452030
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Namediethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1cccc(COC(=O)c2ccccc2C(=O)OC)c1C(=O)OCC
InChIInChI=1S/C22H22O8/c1-4-28-21(25)17-12-8-9-14(18(17)22(26)29-5-2)13-30-20(24)16-11-7-6-10-15(16)19(23)27-3/h6-12H,4-5,13H2,1-3H3
InChIKeyDTBAPRACLRZLAH-UHFFFAOYSA-N
XLogP3.18
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 2-O-[(2-methoxyphenyl)methyl] benzene-1,2-dicarboxylate
CID 91719915
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
ethyl 2-(benzoyloxymethyl)-6-methoxybenzoate
CID 46735271
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate (CID 155452030) is diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate is CCOC(=O)c1cccc(COC(=O)c2ccccc2C(=O)OC)c1C(=O)OCC.
What is the InChIKey of diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate?
The InChIKey is DTBAPRACLRZLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8/c1-4-28-21(25)17-12-8-9-14(18(17)22(26)29-5-2)13-30-20(24)16-11-7-6-10-15(16)19(23)27-3/h6-12H,4-5,13H2,1-3H3.
What are the key properties of diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate?
diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(2-methoxycarbonylbenzoyl)oxymethyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 155452030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).