(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile

C28H20N2O — CID 144925399

IUPAC(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2cc3oc4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C28H20N2O/c29-16-15-20(18-30)10-9-19-11-13-21(14-12-19)25-17-27-28(23-6-2-1-5-22(23)25)24-7-3-4-8-26(24)31-27/h1-8,10-17H,9,29H2/b16-15-,20-10+
InChIKeyOYNIWNCFFYODAG-VQPMWACXSA-N
MW400.48 g/mol
LogP6.87
Rot. Bonds4

About (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile

(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile (PubChem CID 144925399) has the molecular formula C28H20N2O and a molecular weight of 400.48 g/mol. Its IUPAC name is (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile
PubChem CID144925399
Molecular FormulaC28H20N2O
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile
SMILESN#CC(/C=C\N)=C/Cc1ccc(-c2cc3oc4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C28H20N2O/c29-16-15-20(18-30)10-9-19-11-13-21(14-12-19)25-17-27-28(23-6-2-1-5-22(23)25)24-7-3-4-8-26(24)31-27/h1-8,10-17H,9,29H2/b16-15-,20-10+
InChIKeyOYNIWNCFFYODAG-VQPMWACXSA-N
XLogP6.87
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-bromophenyl)naphtho[2,1-b][1]benzofuran
CID 118616071
(1Z,3Z)-5-dibenzofuran-2-yl-3-methylpenta-1,3-dien-1-amine
CID 145334368
(E)-2-[(Z)-2-aminoethenyl]-4-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]but-2-enenitrile
CID 144925186
5-(4-isocyanophenyl)naphtho[2,1-b][1]benzofuran
CID 89027124
N-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)-N,4-diphenylaniline
CID 170030744
9-[4-(10-phenylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185275
5-(6-naphtho[2,1-b][1]benzofuran-5-yl-2-pyridinyl)pyridine-3-carbonitrile
CID 118397923
2-(5-dibenzofuran-2-ylbenzo[c]phenanthren-8-yl)dibenzofuran
CID 59282074
17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,14-dioxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130185281
9-[4-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-12,22-dioxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130185533
(2E,4E)-5-amino-2-methyl-4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)penta-2,4-dienenitrile
CID 144925119
3-chloro-5-(4-methoxyphenyl)naphtho[2,1-b][1]benzofuran
CID 177459326

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile?
The IUPAC name of (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile (CID 144925399) is (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile.
What is the SMILES notation for (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile?
The canonical SMILES for (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile is N#CC(/C=C\N)=C/Cc1ccc(-c2cc3oc4ccccc4c3c3ccccc23)cc1.
What is the InChIKey of (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile?
The InChIKey is OYNIWNCFFYODAG-VQPMWACXSA-N. The full InChI is InChI=1S/C28H20N2O/c29-16-15-20(18-30)10-9-19-11-13-21(14-12-19)25-17-27-28(23-6-2-1-5-22(23)25)24-7-3-4-8-26(24)31-27/h1-8,10-17H,9,29H2/b16-15-,20-10+.
What are the key properties of (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile?
(E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile has a molecular weight of 400.48 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(Z)-2-aminoethenyl]-4-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)but-2-enenitrile is sourced from PubChem (CID 144925399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).