[3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

C24H17F2NO2 — CID 46947587

IUPAC[3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C2)cc1C#Cc1ccc(F)cc1F
InChIInChI=1S/C24H17F2NO2/c1-29-23-11-9-18(24(28)27-14-19-4-2-3-5-20(19)15-27)12-17(23)7-6-16-8-10-21(25)13-22(16)26/h2-5,8-13H,14-15H2,1H3
InChIKeySVDAVYPOFYDPMK-UHFFFAOYSA-N
MW389.40 g/mol
LogP4.53
Rot. Bonds2

About [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone

[3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 46947587) has the molecular formula C24H17F2NO2 and a molecular weight of 389.40 g/mol. Its IUPAC name is [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID46947587
Molecular FormulaC24H17F2NO2
Molecular Weight389.40 g/mol
Exact Mass389.12
IUPAC Name[3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCOc1ccc(C(=O)N2Cc3ccccc3C2)cc1C#Cc1ccc(F)cc1F
InChIInChI=1S/C24H17F2NO2/c1-29-23-11-9-18(24(28)27-14-19-4-2-3-5-20(19)15-27)12-17(23)7-6-16-8-10-21(25)13-22(16)26/h2-5,8-13H,14-15H2,1H3
InChIKeySVDAVYPOFYDPMK-UHFFFAOYSA-N
XLogP4.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone (CID 46947587) is [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is COc1ccc(C(=O)N2Cc3ccccc3C2)cc1C#Cc1ccc(F)cc1F.
What is the InChIKey of [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is SVDAVYPOFYDPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO2/c1-29-23-11-9-18(24(28)27-14-19-4-2-3-5-20(19)15-27)12-17(23)7-6-16-8-10-21(25)13-22(16)26/h2-5,8-13H,14-15H2,1H3.
What are the key properties of [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone?
[3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 389.40 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-difluorophenyl)ethynyl]-4-methoxyphenyl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 46947587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).