4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid

C25H20O8 — CID 154182109

IUPAC4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid
SMILESCCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)O)c(-c2ccccc2C(=O)OC)c1
InChIInChI=1S/C25H20O8/c1-3-32-25(30)19-10-6-7-11-21(19)33-23(28)15-12-13-17(22(26)27)20(14-15)16-8-4-5-9-18(16)24(29)31-2/h4-14H,3H2,1-2H3,(H,26,27)
InChIKeyRKFGRULFCCLQQX-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.23
Rot. Bonds7

About 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid

4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid (PubChem CID 154182109) has the molecular formula C25H20O8 and a molecular weight of 448.43 g/mol. Its IUPAC name is 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid.

Molecular Properties

Compound Name4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid
PubChem CID154182109
Molecular FormulaC25H20O8
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid
SMILESCCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)O)c(-c2ccccc2C(=O)OC)c1
InChIInChI=1S/C25H20O8/c1-3-32-25(30)19-10-6-7-11-21(19)33-23(28)15-12-13-17(22(26)27)20(14-15)16-8-4-5-9-18(16)24(29)31-2/h4-14H,3H2,1-2H3,(H,26,27)
InChIKeyRKFGRULFCCLQQX-UHFFFAOYSA-N
XLogP4.23
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700
bis(2-methoxycarbonylphenyl) naphthalene-2,6-dicarboxylate
CID 139985709
4-(2-ethoxycarbonylphenoxy)carbonylbenzoate
CID 18428931
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162
methyl 2-(4-aminobenzoyl)oxybenzoate
CID 3031786
(2-methoxycarbonylphenyl) 4-hydroxy-3-methoxybenzoate
CID 59397478
ethyl 2-(4-propoxybenzoyl)oxybenzoate
CID 23011682
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
methyl 2-(2-ethoxycarbonylphenyl)-6-[3-[3-[3-(2-ethoxycarbonylphenyl)-2-methoxycarbonylphenoxy]-3-oxopropoxy]carbonyloxypropanoyloxy]benzoate
CID 142646154
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
propyl 4-hydroxy-2-(2-methoxycarbonylphenyl)benzoate
CID 141181595

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid?
The IUPAC name of 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid (CID 154182109) is 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid.
What is the SMILES notation for 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid?
The canonical SMILES for 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid is CCOC(=O)c1ccccc1OC(=O)c1ccc(C(=O)O)c(-c2ccccc2C(=O)OC)c1.
What is the InChIKey of 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid?
The InChIKey is RKFGRULFCCLQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O8/c1-3-32-25(30)19-10-6-7-11-21(19)33-23(28)15-12-13-17(22(26)27)20(14-15)16-8-4-5-9-18(16)24(29)31-2/h4-14H,3H2,1-2H3,(H,26,27).
What are the key properties of 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid?
4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid has a molecular weight of 448.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxycarbonylphenoxy)carbonyl-2-(2-methoxycarbonylphenyl)benzoic acid is sourced from PubChem (CID 154182109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).