2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one

C20H19NO3 — CID 89063997

IUPAC2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
SMILESC#CCC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C20H19NO3/c1-4-7-17(14-10-11-18(23-2)19(12-14)24-3)21-13-15-8-5-6-9-16(15)20(21)22/h1,5-6,8-12,17H,7,13H2,2-3H3
InChIKeyFKQOZTJZRHWHCZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.42
Rot. Bonds5

About 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one

2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one (PubChem CID 89063997) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
PubChem CID89063997
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one
SMILESC#CCC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C20H19NO3/c1-4-7-17(14-10-11-18(23-2)19(12-14)24-3)21-13-15-8-5-6-9-16(15)20(21)22/h1,5-6,8-12,17H,7,13H2,2-3H3
InChIKeyFKQOZTJZRHWHCZ-UHFFFAOYSA-N
XLogP3.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one (CID 89063997) is 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one is C#CCC(c1ccc(OC)c(OC)c1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one?
The InChIKey is FKQOZTJZRHWHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-4-7-17(14-10-11-18(23-2)19(12-14)24-3)21-13-15-8-5-6-9-16(15)20(21)22/h1,5-6,8-12,17H,7,13H2,2-3H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one?
2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)but-3-ynyl]-3H-isoindol-1-one is sourced from PubChem (CID 89063997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).