2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

C19H17FN2O3 — CID 110449010

IUPAC2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CCc1ccc(F)cc1)C2C#N
InChIInChI=1S/C19H17FN2O3/c1-24-14-9-15-18(17(10-14)25-2)16(11-21)22(19(15)23)8-7-12-3-5-13(20)6-4-12/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyZXRVMWZJEHBFSK-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile

2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110449010) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110449010
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
SMILESCOc1cc(OC)c2c(c1)C(=O)N(CCc1ccc(F)cc1)C2C#N
InChIInChI=1S/C19H17FN2O3/c1-24-14-9-15-18(17(10-14)25-2)16(11-21)22(19(15)23)8-7-12-3-5-13(20)6-4-12/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyZXRVMWZJEHBFSK-UHFFFAOYSA-N
XLogP3.11
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 57330600
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CID 166635160
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CID 9949622
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CID 9550088
CID 9550088
CID 16022310
CID 16022310
CID 4555963
CID 4555963
CID 76512894
CID 76512894
CID 4797388
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CID 10570106
CID 10570106

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile (CID 110449010) is 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is COc1cc(OC)c2c(c1)C(=O)N(CCc1ccc(F)cc1)C2C#N.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is ZXRVMWZJEHBFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-24-14-9-15-18(17(10-14)25-2)16(11-21)22(19(15)23)8-7-12-3-5-13(20)6-4-12/h3-6,9-10,16H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile?
2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 340.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).