(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

C17H8Cl2N4O — CID 1154587

IUPAC(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H8Cl2N4O/c18-12-1-3-14(15(19)6-12)16-4-2-13(24-16)5-10(7-20)17(23)11(8-21)9-22/h1-6H,23H2/b10-5-
InChIKeyRGWNFJMKPBKWEQ-YHYXMXQVSA-N
MW355.18 g/mol
LogP4.42
Rot. Bonds3

About (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile

(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 1154587) has the molecular formula C17H8Cl2N4O and a molecular weight of 355.18 g/mol. Its IUPAC name is (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID1154587
Molecular FormulaC17H8Cl2N4O
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C17H8Cl2N4O/c18-12-1-3-14(15(19)6-12)16-4-2-13(24-16)5-10(7-20)17(23)11(8-21)9-22/h1-6H,23H2/b10-5-
InChIKeyRGWNFJMKPBKWEQ-YHYXMXQVSA-N
XLogP4.42
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enethioamide
CID 2979672
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154584
(E)-N-(4-chlorophenyl)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 1179037
2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4579676
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 799260
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 21206013
(3Z)-2-amino-4-[5-(4-methyl-2-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6157377
2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 6071636
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
2-[[(E)-2-cyano-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18864002

Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 1154587) is (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C\c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is RGWNFJMKPBKWEQ-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H8Cl2N4O/c18-12-1-3-14(15(19)6-12)16-4-2-13(24-16)5-10(7-20)17(23)11(8-21)9-22/h1-6H,23H2/b10-5-.
What are the key properties of (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 355.18 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 1154587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).