(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

C19H17Cl2N3O2 — CID 34260057

IUPAC(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIInChI=1S/C19H17Cl2N3O2/c1-23-6-8-24(9-7-23)19(25)14(12-22)10-15-3-5-18(26-15)13-2-4-16(20)17(21)11-13/h2-5,10-11H,6-9H2,1H3/b14-10+
InChIKeyUYXCGCOHKJDIQC-GXDHUFHOSA-N
MW390.27 g/mol
LogP3.93
Rot. Bonds3

About (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 34260057) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID34260057
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCN1CCN(C(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIInChI=1S/C19H17Cl2N3O2/c1-23-6-8-24(9-7-23)19(25)14(12-22)10-15-3-5-18(26-15)13-2-4-16(20)17(21)11-13/h2-5,10-11H,6-9H2,1H3/b14-10+
InChIKeyUYXCGCOHKJDIQC-GXDHUFHOSA-N
XLogP3.93
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.93
H-Bond Donors ≤ 50
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

3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71952740
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828437
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124806
(Z)-3-[5-(4-fluorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779494
2-(azepane-1-carbonyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3664644
3-[5-(4-methoxyphenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 3124807
cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6293286
2-(morpholine-4-carbonyl)-3-[5-[4-(morpholine-4-carbonyl)phenyl]furan-2-yl]prop-2-enenitrile
CID 3995596
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile (CID 34260057) is (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is CN1CCN(C(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1.
What is the InChIKey of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is UYXCGCOHKJDIQC-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-23-6-8-24(9-7-23)19(25)14(12-22)10-15-3-5-18(26-15)13-2-4-16(20)17(21)11-13/h2-5,10-11H,6-9H2,1H3/b14-10+.
What are the key properties of (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 390.27 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 34260057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).