4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid

C32H18O15 — CID 19934257

IUPAC4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)OC(=O)c3ccc(-c4ccc(C(=O)O)c(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C32H18O15/c33-25(34)17-5-1-13(9-21(17)27(37)38)15-3-7-19(23(11-15)29(41)42)31(45)47-32(46)20-8-4-16(12-24(20)30(43)44)14-2-6-18(26(35)36)22(10-14)28(39)40/h1-12H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeySGQUNMZLDPOGDN-UHFFFAOYSA-N
MW642.48 g/mol
LogP4.21
Rot. Bonds10

About 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid

4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid (PubChem CID 19934257) has the molecular formula C32H18O15 and a molecular weight of 642.48 g/mol. Its IUPAC name is 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid.

Molecular Properties

Compound Name4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
PubChem CID19934257
Molecular FormulaC32H18O15
Molecular Weight642.48 g/mol
Exact Mass642.06
IUPAC Name4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)OC(=O)c3ccc(-c4ccc(C(=O)O)c(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C32H18O15/c33-25(34)17-5-1-13(9-21(17)27(37)38)15-3-7-19(23(11-15)29(41)42)31(45)47-32(46)20-8-4-16(12-24(20)30(43)44)14-2-6-18(26(35)36)22(10-14)28(39)40/h1-12H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeySGQUNMZLDPOGDN-UHFFFAOYSA-N
XLogP4.21
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.48
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-carboxy-5-(4-ethynylphenyl)benzoyl]oxycarbonyl-4-(4-ethynylphenyl)benzoic acid
CID 87528854
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
CID 22214445
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid
CID 87528998
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
(2-chloro-4-phenylbenzoyl) 2-chloro-4-phenylbenzoate
CID 54281074
2-methoxycarbonyl-5-(2-methyl-1,3-dioxoisoindol-5-yl)benzoic acid
CID 164706225
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid?
The IUPAC name of 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid (CID 19934257) is 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid.
What is the SMILES notation for 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid?
The canonical SMILES for 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid is O=C(O)c1ccc(-c2ccc(C(=O)OC(=O)c3ccc(-c4ccc(C(=O)O)c(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid?
The InChIKey is SGQUNMZLDPOGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O15/c33-25(34)17-5-1-13(9-21(17)27(37)38)15-3-7-19(23(11-15)29(41)42)31(45)47-32(46)20-8-4-16(12-24(20)30(43)44)14-2-6-18(26(35)36)22(10-14)28(39)40/h1-12H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid?
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid has a molecular weight of 642.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid is sourced from PubChem (CID 19934257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).