2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile

C18H9Cl2NO3 — CID 74047601

IUPAC2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H9Cl2NO3/c19-13-6-10(7-14(20)18(13)23)5-12(9-21)17(22)16-8-11-3-1-2-4-15(11)24-16/h1-8,23H
InChIKeyIQMGWWFFLJUKSA-UHFFFAOYSA-N
MW358.18 g/mol
LogP5.24
Rot. Bonds3

About 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile

2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 74047601) has the molecular formula C18H9Cl2NO3 and a molecular weight of 358.18 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID74047601
Molecular FormulaC18H9Cl2NO3
Molecular Weight358.18 g/mol
Exact Mass357.00
IUPAC Name2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C18H9Cl2NO3/c19-13-6-10(7-14(20)18(13)23)5-12(9-21)17(22)16-8-11-3-1-2-4-15(11)24-16/h1-8,23H
InChIKeyIQMGWWFFLJUKSA-UHFFFAOYSA-N
XLogP5.24
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.18
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135905885
N-(3,5-dichloro-2-hydroxyphenyl)-1-benzofuran-2-carboxamide
CID 103891115
N-[(E)-(3-bromo-5-chloro-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173683
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
1-benzofuran-2-carboxamide;hydrate;dihydrochloride
CID 144595737
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337285
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
4-[(1E,3E,5E)-7-(1-benzofuran-2-yl)-6-cyano-7-oxohepta-1,3,5-trienyl]-3-methyl-1-phenylpyrazol-5-olate
CID 18724824
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
1-(1-benzofuran-2-yl)ethanone
CID 15435
(E)-1-(1-benzofuran-2-yl)-3-(5-chloro-2-hydroxyphenyl)prop-2-en-1-one
CID 11587472

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile (CID 74047601) is 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile is N#CC(=Cc1cc(Cl)c(O)c(Cl)c1)C(=O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is IQMGWWFFLJUKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2NO3/c19-13-6-10(7-14(20)18(13)23)5-12(9-21)17(22)16-8-11-3-1-2-4-15(11)24-16/h1-8,23H.
What are the key properties of 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile?
2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 358.18 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 74047601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).