3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide

C22H22ClNO2 — CID 72986189

IUPAC3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)C=C(C)c1c(-c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H22ClNO2/c1-4-24(5-2)20(25)13-15(3)21-18-14-17(23)11-12-19(18)26-22(21)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3
InChIKeyWWCNCCPBNVWQJW-UHFFFAOYSA-N
MW367.88 g/mol
LogP6.02
Rot. Bonds5

About 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide

3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide (PubChem CID 72986189) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide.

Molecular Properties

Compound Name3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide
PubChem CID72986189
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide
SMILESCCN(CC)C(=O)C=C(C)c1c(-c2ccccc2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H22ClNO2/c1-4-24(5-2)20(25)13-15(3)21-18-14-17(23)11-12-19(18)26-22(21)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3
InChIKeyWWCNCCPBNVWQJW-UHFFFAOYSA-N
XLogP6.02
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-2-phenyl-1-benzofuran-3-yl)ethanone
CID 21452748
(5-chloro-2-phenyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
CID 21435398
5-chloro-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773378
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589
methyl (E)-4-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxybut-2-enoate
CID 101197009
ethyl 3-amino-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 11013350
methyl 2-(5-chloro-3-phenyl-1-benzofuran-2-yl)acetate
CID 139660117
2-phenyl-5-propoxy-1-benzofuran-3-carboxylic acid
CID 142773604
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
3-acetyl-2-(4-chlorophenyl)chromen-4-one
CID 5272640
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23945511

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide?
The IUPAC name of 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide (CID 72986189) is 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide.
What is the SMILES notation for 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide?
The canonical SMILES for 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide is CCN(CC)C(=O)C=C(C)c1c(-c2ccccc2)oc2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide?
The InChIKey is WWCNCCPBNVWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-4-24(5-2)20(25)13-15(3)21-18-14-17(23)11-12-19(18)26-22(21)16-9-7-6-8-10-16/h6-14H,4-5H2,1-3H3.
What are the key properties of 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide?
3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide has a molecular weight of 367.88 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-phenyl-1-benzofuran-3-yl)-N,N-diethylbut-2-enamide is sourced from PubChem (CID 72986189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).