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

C34H22O17 — CID 22214445

IUPAC4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(C(=O)OC(=O)c3ccc(C(O)c4ccc(C(=O)O)c(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C34H22O17/c35-25(13-1-5-17(27(37)38)21(9-13)29(41)42)15-3-7-19(23(11-15)31(45)46)33(49)51-34(50)20-8-4-16(12-24(20)32(47)48)26(36)14-2-6-18(28(39)40)22(10-14)30(43)44/h1-12,25-26,35-36H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyJRWQTTKMUGGGCF-UHFFFAOYSA-N
MW702.53 g/mol
LogP3.04
Rot. Bonds12

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

4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid (PubChem CID 22214445) has the molecular formula C34H22O17 and a molecular weight of 702.53 g/mol. Its IUPAC name is 4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid.

Molecular Properties

Compound Name4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
PubChem CID22214445
Molecular FormulaC34H22O17
Molecular Weight702.53 g/mol
Exact Mass702.09
IUPAC Name4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid
SMILESO=C(O)c1ccc(C(O)c2ccc(C(=O)OC(=O)c3ccc(C(O)c4ccc(C(=O)O)c(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C34H22O17/c35-25(13-1-5-17(27(37)38)21(9-13)29(41)42)15-3-7-19(23(11-15)31(45)46)33(49)51-34(50)20-8-4-16(12-24(20)32(47)48)26(36)14-2-6-18(28(39)40)22(10-14)30(43)44/h1-12,25-26,35-36H,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyJRWQTTKMUGGGCF-UHFFFAOYSA-N
XLogP3.04
TPSA307.63 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.53
LogP ≤ 53.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
4-[2-carboxy-1-(3,4-dicarboxyphenyl)ethyl]phthalic acid
CID 134587594
4-(2,6-dimethylheptan-4-yl)phthalic acid
CID 175002799
4-[1-(3,4-dicarboxyphenyl)-2,7-dimethyloctyl]phthalic acid
CID 174963783
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
2-(3,4-dicarboxyphenyl)ethane-1,1,1,2-tetracarboxylic acid
CID 174868756
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767
4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid;oxolane-2,5-dione
CID 88688423
4-(3-carboxy-4-propan-2-yloxycarbonylphenyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 57303644
5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 90016896
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid?
The IUPAC name of 4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid (CID 22214445) is 4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid.
What is the SMILES notation for 4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid?
The canonical SMILES for 4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid is O=C(O)c1ccc(C(O)c2ccc(C(=O)OC(=O)c3ccc(C(O)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)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid?
The InChIKey is JRWQTTKMUGGGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22O17/c35-25(13-1-5-17(27(37)38)21(9-13)29(41)42)15-3-7-19(23(11-15)31(45)46)33(49)51-34(50)20-8-4-16(12-24(20)32(47)48)26(36)14-2-6-18(28(39)40)22(10-14)30(43)44/h1-12,25-26,35-36H,(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-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid?
4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid has a molecular weight of 702.53 g/mol, XLogP of 3.04, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-4-[2-carboxy-4-[(3,4-dicarboxyphenyl)-hydroxymethyl]benzoyl]oxycarbonylphenyl]-hydroxymethyl]phthalic acid is sourced from PubChem (CID 22214445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).