4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione

C27H17NO3 — CID 101190130

IUPAC4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione
SMILESCOc1ccc(C#Cc2cccc3c2C(=O)N(c2ccccc2)C3=O)c2ccccc12
InChIInChI=1S/C27H17NO3/c1-31-24-17-16-18(21-11-5-6-12-22(21)24)14-15-19-8-7-13-23-25(19)27(30)28(26(23)29)20-9-3-2-4-10-20/h2-13,16-17H,1H3
InChIKeyQGSXQLJPBYEMDE-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.05
Rot. Bonds2

About 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione

4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione (PubChem CID 101190130) has the molecular formula C27H17NO3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione
PubChem CID101190130
Molecular FormulaC27H17NO3
Molecular Weight403.44 g/mol
Exact Mass403.12
IUPAC Name4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione
SMILESCOc1ccc(C#Cc2cccc3c2C(=O)N(c2ccccc2)C3=O)c2ccccc12
InChIInChI=1S/C27H17NO3/c1-31-24-17-16-18(21-11-5-6-12-22(21)24)14-15-19-8-7-13-23-25(19)27(30)28(26(23)29)20-9-3-2-4-10-20/h2-13,16-17H,1H3
InChIKeyQGSXQLJPBYEMDE-UHFFFAOYSA-N
XLogP5.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[1,3-dioxo-4-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-4-(2-phenylethynyl)isoindole-1,3-dione
CID 101052172
4-methyl-2-phenylisoindole-1,3-dione
CID 12746962
6-methoxy-2-naphthalen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 11428149
N-(1,3-dioxo-2-phenylisoindol-4-yl)-3,5-dimethoxybenzamide
CID 1026126
2-methyl-4-[2-(2-methyl-1,3-dioxoisoindol-4-yl)ethynyl]isoindole-1,3-dione
CID 90008525
4-(2,7-dimethoxycarbazol-9-yl)-2-phenylisoindole-1,3-dione
CID 118972432
4-carbazol-9-yl-2-phenylisoindole-1,3-dione
CID 118972355
4-methoxy-1-methyl-7-phenylpyrrolo[3,4-g]indole-6,8-dione
CID 10924785
4,6-dihydroxy-5-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 5409731
3-(4-methoxynaphthalen-1-yl)prop-2-yn-1-amine
CID 60801670
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
2-(4-ethoxyphenyl)-4,5-dimethoxyisoindole-1,3-dione
CID 748487

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione?
The IUPAC name of 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione (CID 101190130) is 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione?
The canonical SMILES for 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione is COc1ccc(C#Cc2cccc3c2C(=O)N(c2ccccc2)C3=O)c2ccccc12.
What is the InChIKey of 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione?
The InChIKey is QGSXQLJPBYEMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO3/c1-31-24-17-16-18(21-11-5-6-12-22(21)24)14-15-19-8-7-13-23-25(19)27(30)28(26(23)29)20-9-3-2-4-10-20/h2-13,16-17H,1H3.
What are the key properties of 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione?
4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione has a molecular weight of 403.44 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxynaphthalen-1-yl)ethynyl]-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 101190130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).