4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid

C34H18O17 — CID 87617624

IUPAC4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(C(=O)O)c2C(=O)OC(=O)c2c(C(=O)O)cccc2C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C34H18O17/c35-25(13-7-9-15(27(37)38)21(11-13)31(45)46)17-3-1-5-19(29(41)42)23(17)33(49)51-34(50)24-18(4-2-6-20(24)30(43)44)26(36)14-8-10-16(28(39)40)22(12-14)32(47)48/h1-12H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyWVNQIZYVKIXWGB-UHFFFAOYSA-N
MW698.50 g/mol
LogP3.34
Rot. Bonds12

About 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid

4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid (PubChem CID 87617624) has the molecular formula C34H18O17 and a molecular weight of 698.50 g/mol. Its IUPAC name is 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid.

Molecular Properties

Compound Name4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
PubChem CID87617624
Molecular FormulaC34H18O17
Molecular Weight698.50 g/mol
Exact Mass698.05
IUPAC Name4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(C(=O)O)c2C(=O)OC(=O)c2c(C(=O)O)cccc2C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C34H18O17/c35-25(13-7-9-15(27(37)38)21(11-13)31(45)46)17-3-1-5-19(29(41)42)23(17)33(49)51-34(50)24-18(4-2-6-20(24)30(43)44)26(36)14-8-10-16(28(39)40)22(12-14)32(47)48/h1-12H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyWVNQIZYVKIXWGB-UHFFFAOYSA-N
XLogP3.34
TPSA301.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.50
LogP ≤ 53.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?
The IUPAC name of 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid (CID 87617624) is 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid.
What is the SMILES notation for 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?
The canonical SMILES for 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid is O=C(O)c1ccc(C(=O)c2cccc(C(=O)O)c2C(=O)OC(=O)c2c(C(=O)O)cccc2C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?
The InChIKey is WVNQIZYVKIXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18O17/c35-25(13-7-9-15(27(37)38)21(11-13)31(45)46)17-3-1-5-19(29(41)42)23(17)33(49)51-34(50)24-18(4-2-6-20(24)30(43)44)26(36)14-8-10-16(28(39)40)22(12-14)32(47)48/h1-12H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid?
4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid has a molecular weight of 698.50 g/mol, XLogP of 3.34, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-2-[2-carboxy-6-(3,4-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid is sourced from PubChem (CID 87617624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).