methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate

C26H24O6 — CID 102144061

IUPACmethyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(=O)OC)cc2-c2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C26H24O6/c1-4-31-25(28)19-10-6-8-17(14-19)22-13-12-21(24(27)30-3)16-23(22)18-9-7-11-20(15-18)26(29)32-5-2/h6-16H,4-5H2,1-3H3
InChIKeyCKPFRIJTJZNPAC-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.16
Rot. Bonds7

About methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate

methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate (PubChem CID 102144061) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate
PubChem CID102144061
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Namemethyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(=O)OC)cc2-c2cccc(C(=O)OCC)c2)c1
InChIInChI=1S/C26H24O6/c1-4-31-25(28)19-10-6-8-17(14-19)22-13-12-21(24(27)30-3)16-23(22)18-9-7-11-20(15-18)26(29)32-5-2/h6-16H,4-5H2,1-3H3
InChIKeyCKPFRIJTJZNPAC-UHFFFAOYSA-N
XLogP5.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate?
The IUPAC name of methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate (CID 102144061) is methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate.
What is the SMILES notation for methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate?
The canonical SMILES for methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate is CCOC(=O)c1cccc(-c2ccc(C(=O)OC)cc2-c2cccc(C(=O)OCC)c2)c1.
What is the InChIKey of methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate?
The InChIKey is CKPFRIJTJZNPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O6/c1-4-31-25(28)19-10-6-8-17(14-19)22-13-12-21(24(27)30-3)16-23(22)18-9-7-11-20(15-18)26(29)32-5-2/h6-16H,4-5H2,1-3H3.
What are the key properties of methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate?
methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate has a molecular weight of 432.47 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(3-ethoxycarbonylphenyl)benzoate is sourced from PubChem (CID 102144061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).