2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid

C19H13NO4 — CID 10990785

IUPAC2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13NO4/c21-17-14-10-4-5-11-15(14)18(22)20(17)16(19(23)24)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,16H,12H2,(H,23,24)
InChIKeyCDQXQFQYFDNTSN-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.18
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid

2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid (PubChem CID 10990785) has the molecular formula C19H13NO4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid
PubChem CID10990785
Molecular FormulaC19H13NO4
Molecular Weight319.32 g/mol
Exact Mass319.08
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid
SMILESO=C(O)C(CC#Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H13NO4/c21-17-14-10-4-5-11-15(14)18(22)20(17)16(19(23)24)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,16H,12H2,(H,23,24)
InChIKeyCDQXQFQYFDNTSN-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid
CID 87103523
2-(3-phenylprop-2-ynyl)isoindole-1,3-dione
CID 808056
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid
CID 22829099
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
2-[(2S)-3-hydroxy-1-oxo-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 11140972
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
CID 101249353
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid (CID 10990785) is 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid is O=C(O)C(CC#Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid?
The InChIKey is CDQXQFQYFDNTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO4/c21-17-14-10-4-5-11-15(14)18(22)20(17)16(19(23)24)12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,16H,12H2,(H,23,24).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid?
2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid has a molecular weight of 319.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid is sourced from PubChem (CID 10990785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).