methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate

C26H19NO4 — CID 170560575

IUPACmethyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1Cc2cc(C#Cc3ccc(C=O)cc3)ccc2C1=O
InChIInChI=1S/C26H19NO4/c1-31-26(30)24(21-5-3-2-4-6-21)27-16-22-15-19(13-14-23(22)25(27)29)10-7-18-8-11-20(17-28)12-9-18/h2-6,8-9,11-15,17,24H,16H2,1H3
InChIKeyJLQHPWBUEOZYCL-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.77
Rot. Bonds4

About methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate

methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate (PubChem CID 170560575) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate
PubChem CID170560575
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Namemethyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1Cc2cc(C#Cc3ccc(C=O)cc3)ccc2C1=O
InChIInChI=1S/C26H19NO4/c1-31-26(30)24(21-5-3-2-4-6-21)27-16-22-15-19(13-14-23(22)25(27)29)10-7-18-8-11-20(17-28)12-9-18/h2-6,8-9,11-15,17,24H,16H2,1H3
InChIKeyJLQHPWBUEOZYCL-UHFFFAOYSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate (CID 170560575) is methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1Cc2cc(C#Cc3ccc(C=O)cc3)ccc2C1=O.
What is the InChIKey of methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate?
The InChIKey is JLQHPWBUEOZYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO4/c1-31-26(30)24(21-5-3-2-4-6-21)27-16-22-15-19(13-14-23(22)25(27)29)10-7-18-8-11-20(17-28)12-9-18/h2-6,8-9,11-15,17,24H,16H2,1H3.
What are the key properties of methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate?
methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate has a molecular weight of 409.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-(4-formylphenyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenylacetate is sourced from PubChem (CID 170560575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).