3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile

C25H17Cl2NO2 — CID 68513579

IUPAC3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile
SMILESCC(C)c1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C25H17Cl2NO2/c1-14(2)23-20-8-6-17(16-5-3-4-15(10-16)13-28)11-22(20)30-25(23)24(29)19-9-7-18(26)12-21(19)27/h3-12,14H,1-2H3
InChIKeyPHEYUAAIPVBDCV-UHFFFAOYSA-N
MW434.32 g/mol
LogP7.63
Rot. Bonds4

About 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile

3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile (PubChem CID 68513579) has the molecular formula C25H17Cl2NO2 and a molecular weight of 434.32 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile
PubChem CID68513579
Molecular FormulaC25H17Cl2NO2
Molecular Weight434.32 g/mol
Exact Mass433.06
IUPAC Name3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile
SMILESCC(C)c1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C25H17Cl2NO2/c1-14(2)23-20-8-6-17(16-5-3-4-15(10-16)13-28)11-22(20)30-25(23)24(29)19-9-7-18(26)12-21(19)27/h3-12,14H,1-2H3
InChIKeyPHEYUAAIPVBDCV-UHFFFAOYSA-N
XLogP7.63
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile?
The IUPAC name of 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile (CID 68513579) is 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile?
The canonical SMILES for 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile is CC(C)c1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(C#N)c3)ccc12.
What is the InChIKey of 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile?
The InChIKey is PHEYUAAIPVBDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2NO2/c1-14(2)23-20-8-6-17(16-5-3-4-15(10-16)13-28)11-22(20)30-25(23)24(29)19-9-7-18(26)12-21(19)27/h3-12,14H,1-2H3.
What are the key properties of 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile?
3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile has a molecular weight of 434.32 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorobenzoyl)-3-propan-2-yl-1-benzofuran-6-yl]benzonitrile is sourced from PubChem (CID 68513579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).