4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile

C20H16ClNO2 — CID 139937840

IUPAC4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
SMILESCCCCc1oc2ccc(Cl)cc2c1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16ClNO2/c1-2-3-4-18-19(16-11-15(21)9-10-17(16)24-18)20(23)14-7-5-13(12-22)6-8-14/h5-11H,2-4H2,1H3
InChIKeyPTTZWAWQVRECEZ-UHFFFAOYSA-N
MW337.81 g/mol
LogP5.53
Rot. Bonds5

About 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile

4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile (PubChem CID 139937840) has the molecular formula C20H16ClNO2 and a molecular weight of 337.81 g/mol. Its IUPAC name is 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
PubChem CID139937840
Molecular FormulaC20H16ClNO2
Molecular Weight337.81 g/mol
Exact Mass337.09
IUPAC Name4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
SMILESCCCCc1oc2ccc(Cl)cc2c1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H16ClNO2/c1-2-3-4-18-19(16-11-15(21)9-10-17(16)24-18)20(23)14-7-5-13(12-22)6-8-14/h5-11H,2-4H2,1H3
InChIKeyPTTZWAWQVRECEZ-UHFFFAOYSA-N
XLogP5.53
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.81
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile?
The IUPAC name of 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile (CID 139937840) is 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile.
What is the SMILES notation for 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile?
The canonical SMILES for 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile is CCCCc1oc2ccc(Cl)cc2c1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile?
The InChIKey is PTTZWAWQVRECEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2/c1-2-3-4-18-19(16-11-15(21)9-10-17(16)24-18)20(23)14-7-5-13(12-22)6-8-14/h5-11H,2-4H2,1H3.
What are the key properties of 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile?
4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile has a molecular weight of 337.81 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile is sourced from PubChem (CID 139937840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).