3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid

C27H12N2O6 — CID 156684998

IUPAC3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid
SMILESC#Cc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cc(C#C)cc(C(=O)O)c5)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C27H12N2O6/c1-3-14-6-5-7-17(9-14)28-23(30)19-12-21-22(13-20(19)24(28)31)26(33)29(25(21)32)18-10-15(4-2)8-16(11-18)27(34)35/h1-2,5-13H,(H,34,35)
InChIKeyAIABEBPZVGIJAS-UHFFFAOYSA-N
MW460.40 g/mol
LogP1.55
Rot. Bonds3

About 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid

3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid (PubChem CID 156684998) has the molecular formula C27H12N2O6 and a molecular weight of 460.40 g/mol. Its IUPAC name is 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid
PubChem CID156684998
Molecular FormulaC27H12N2O6
Molecular Weight460.40 g/mol
Exact Mass460.07
IUPAC Name3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid
SMILESC#Cc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cc(C#C)cc(C(=O)O)c5)c(=O)c4cc3c2=O)c1
InChIInChI=1S/C27H12N2O6/c1-3-14-6-5-7-17(9-14)28-23(30)19-12-21-22(13-20(19)24(28)31)26(33)29(25(21)32)18-10-15(4-2)8-16(11-18)27(34)35/h1-2,5-13H,(H,34,35)
InChIKeyAIABEBPZVGIJAS-UHFFFAOYSA-N
XLogP1.55
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 15897047
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3-(3-carboxyphenyl)-5-ethynylbenzoic acid
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CID 91932579
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3-ethynylbenzenecarbothioic S-acid
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6-(3-acetylphenyl)benzo[d][2]benzazepine-5,7-dione
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CID 61342478
5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid
CID 23517659
(3-ethynylphenyl)-(4-ethynylphenyl)methanone
CID 22494575
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid?
The IUPAC name of 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid (CID 156684998) is 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid?
The canonical SMILES for 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid is C#Cc1cccc(-n2c(=O)c3cc4c(=O)n(-c5cc(C#C)cc(C(=O)O)c5)c(=O)c4cc3c2=O)c1.
What is the InChIKey of 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid?
The InChIKey is AIABEBPZVGIJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12N2O6/c1-3-14-6-5-7-17(9-14)28-23(30)19-12-21-22(13-20(19)24(28)31)26(33)29(25(21)32)18-10-15(4-2)8-16(11-18)27(34)35/h1-2,5-13H,(H,34,35).
What are the key properties of 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid?
3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid has a molecular weight of 460.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 156684998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).