4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile

C29H22FNO4 — CID 67403660

IUPAC4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile
SMILESCOc1cccc(C=Cc2oc(=O)c3ccc(F)cc3c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H22FNO4/c1-33-26-4-2-3-21(28(26)34-17-19-5-6-19)11-14-25-27(20-9-7-18(16-31)8-10-20)24-15-22(30)12-13-23(24)29(32)35-25/h2-4,7-15,19H,5-6,17H2,1H3
InChIKeyNXXSCHOORCHTCF-UHFFFAOYSA-N
MW467.50 g/mol
LogP6.44
Rot. Bonds7

About 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile

4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile (PubChem CID 67403660) has the molecular formula C29H22FNO4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile
PubChem CID67403660
Molecular FormulaC29H22FNO4
Molecular Weight467.50 g/mol
Exact Mass467.15
IUPAC Name4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile
SMILESCOc1cccc(C=Cc2oc(=O)c3ccc(F)cc3c2-c2ccc(C#N)cc2)c1OCC1CC1
InChIInChI=1S/C29H22FNO4/c1-33-26-4-2-3-21(28(26)34-17-19-5-6-19)11-14-25-27(20-9-7-18(16-31)8-10-20)24-15-22(30)12-13-23(24)29(32)35-25/h2-4,7-15,19H,5-6,17H2,1H3
InChIKeyNXXSCHOORCHTCF-UHFFFAOYSA-N
XLogP6.44
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile?
The IUPAC name of 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile (CID 67403660) is 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile is COc1cccc(C=Cc2oc(=O)c3ccc(F)cc3c2-c2ccc(C#N)cc2)c1OCC1CC1.
What is the InChIKey of 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile?
The InChIKey is NXXSCHOORCHTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FNO4/c1-33-26-4-2-3-21(28(26)34-17-19-5-6-19)11-14-25-27(20-9-7-18(16-31)8-10-20)24-15-22(30)12-13-23(24)29(32)35-25/h2-4,7-15,19H,5-6,17H2,1H3.
What are the key properties of 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile?
4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile has a molecular weight of 467.50 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6-fluoro-1-oxoisochromen-4-yl]benzonitrile is sourced from PubChem (CID 67403660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).