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

C17H8Cl2N4O — CID 1154584

IUPAC(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C17H8Cl2N4O/c18-13-3-10(4-14(19)6-13)16-2-1-15(24-16)5-11(7-20)17(23)12(8-21)9-22/h1-6H,23H2/b11-5-
InChIKeyJZYSMYUGJJBCOJ-WZUFQYTHSA-N
MW355.18 g/mol
LogP4.42
Rot. Bonds3

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

(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 1154584) has the molecular formula C17H8Cl2N4O and a molecular weight of 355.18 g/mol. Its IUPAC name is (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID1154584
Molecular FormulaC17H8Cl2N4O
Molecular Weight355.18 g/mol
Exact Mass354.01
IUPAC Name(3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)/C(C#N)=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C17H8Cl2N4O/c18-13-3-10(4-14(19)6-13)16-2-1-15(24-16)5-11(7-20)17(23)12(8-21)9-22/h1-6H,23H2/b11-5-
InChIKeyJZYSMYUGJJBCOJ-WZUFQYTHSA-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

(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590
2-amino-4-[5-(4-nitrophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4736035
4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzenesulfonic acid
CID 50885714
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863619
2-amino-4-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 3594860
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18863293
2-amino-4-[5-(2-bromophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4579676
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
CID 50886202
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863485

Frequently Asked Questions

What is the IUPAC name of (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile (CID 1154584) is (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)/C(C#N)=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is JZYSMYUGJJBCOJ-WZUFQYTHSA-N. The full InChI is InChI=1S/C17H8Cl2N4O/c18-13-3-10(4-14(19)6-13)16-2-1-15(24-16)5-11(7-20)17(23)12(8-21)9-22/h1-6H,23H2/b11-5-.
What are the key properties of (3E)-2-amino-4-[5-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile?
(3E)-2-amino-4-[5-(3,5-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-(3,5-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 1154584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).