4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid

C23H22O9 — CID 54551739

IUPAC4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OC(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C23H22O9/c1-11(2)31-22(29)17-9-13(5-7-15(17)20(25)26)19(24)14-6-8-16(21(27)28)18(10-14)23(30)32-12(3)4/h5-12H,1-4H3,(H,25,26)(H,27,28)
InChIKeyZKJLVEAIKMVOKS-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.44
Rot. Bonds8

About 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid

4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid (PubChem CID 54551739) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
PubChem CID54551739
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
SMILESCC(C)OC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OC(C)C)c2)ccc1C(=O)O
InChIInChI=1S/C23H22O9/c1-11(2)31-22(29)17-9-13(5-7-15(17)20(25)26)19(24)14-6-8-16(21(27)28)18(10-14)23(30)32-12(3)4/h5-12H,1-4H3,(H,25,26)(H,27,28)
InChIKeyZKJLVEAIKMVOKS-UHFFFAOYSA-N
XLogP3.44
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 154993265
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
CID 123861760
propan-2-yl 2-hydroxy-5-(2-hydroxybenzoyl)benzoate
CID 12008335
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
tris(1-propan-2-yloxyethyl) benzene-1,2,4-tricarboxylate
CID 58999421
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid
CID 54338839
propan-2-yl 5-(5-ethyl-2-hydroxybenzoyl)-2-hydroxybenzoate
CID 139223343

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid?
The IUPAC name of 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid (CID 54551739) is 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid.
What is the SMILES notation for 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid?
The canonical SMILES for 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid is CC(C)OC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OC(C)C)c2)ccc1C(=O)O.
What is the InChIKey of 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid?
The InChIKey is ZKJLVEAIKMVOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O9/c1-11(2)31-22(29)17-9-13(5-7-15(17)20(25)26)19(24)14-6-8-16(21(27)28)18(10-14)23(30)32-12(3)4/h5-12H,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid?
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid has a molecular weight of 442.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid is sourced from PubChem (CID 54551739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).