3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid

C24H12N2O10 — CID 3667921

IUPAC3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(-n2c(=O)c3cc4c(=O)n(-c5cc(C(=O)O)ccc5O)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C24H12N2O10/c27-17-3-1-9(23(33)34)5-15(17)25-19(29)11-7-13-14(8-12(11)20(25)30)22(32)26(21(13)31)16-6-10(24(35)36)2-4-18(16)28/h1-8,27-28H,(H,33,34)(H,35,36)
InChIKeyONIMEDRBKAGTTD-UHFFFAOYSA-N
MW488.36 g/mol
LogP0.70
Rot. Bonds4

About 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid

3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid (PubChem CID 3667921) has the molecular formula C24H12N2O10 and a molecular weight of 488.36 g/mol. Its IUPAC name is 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid
PubChem CID3667921
Molecular FormulaC24H12N2O10
Molecular Weight488.36 g/mol
Exact Mass488.05
IUPAC Name3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(-n2c(=O)c3cc4c(=O)n(-c5cc(C(=O)O)ccc5O)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C24H12N2O10/c27-17-3-1-9(23(33)34)5-15(17)25-19(29)11-7-13-14(8-12(11)20(25)30)22(32)26(21(13)31)16-6-10(24(35)36)2-4-18(16)28/h1-8,27-28H,(H,33,34)(H,35,36)
InChIKeyONIMEDRBKAGTTD-UHFFFAOYSA-N
XLogP0.70
TPSA193.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.36
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid (CID 3667921) is 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid is O=C(O)c1ccc(O)c(-n2c(=O)c3cc4c(=O)n(-c5cc(C(=O)O)ccc5O)c(=O)c4cc3c2=O)c1.
What is the InChIKey of 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid?
The InChIKey is ONIMEDRBKAGTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2O10/c27-17-3-1-9(23(33)34)5-15(17)25-19(29)11-7-13-14(8-12(11)20(25)30)22(32)26(21(13)31)16-6-10(24(35)36)2-4-18(16)28/h1-8,27-28H,(H,33,34)(H,35,36).
What are the key properties of 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid?
3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid has a molecular weight of 488.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-carboxy-2-hydroxyphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-hydroxybenzoic acid is sourced from PubChem (CID 3667921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).