(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile

C18H16N2O3 — CID 7158723

IUPAC(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile
SMILESC/C(OCCc1ccc([N+](=O)[O-])cc1)=C(\C#N)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-14(18(13-19)16-5-3-2-4-6-16)23-12-11-15-7-9-17(10-8-15)20(21)22/h2-10H,11-12H2,1H3/b18-14-
InChIKeyUYIXDSZCKXBFEK-JXAWBTAJSA-N
MW308.34 g/mol
LogP4.11
Rot. Bonds6

About (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile

(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile (PubChem CID 7158723) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile
PubChem CID7158723
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile
SMILESC/C(OCCc1ccc([N+](=O)[O-])cc1)=C(\C#N)c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-14(18(13-19)16-5-3-2-4-6-16)23-12-11-15-7-9-17(10-8-15)20(21)22/h2-10H,11-12H2,1H3/b18-14-
InChIKeyUYIXDSZCKXBFEK-JXAWBTAJSA-N
XLogP4.11
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-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

2-(4-nitrophenyl)ethyl 2-cyano-3-hydroxybut-2-enoate
CID 67840534
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
1-nitro-4-(2-trityloxyethyl)benzene
CID 17201978
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
5-(4-nitrophenyl)pentyl acetate
CID 101451915
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile (CID 7158723) is (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile is C/C(OCCc1ccc([N+](=O)[O-])cc1)=C(\C#N)c1ccccc1.
What is the InChIKey of (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile?
The InChIKey is UYIXDSZCKXBFEK-JXAWBTAJSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-14(18(13-19)16-5-3-2-4-6-16)23-12-11-15-7-9-17(10-8-15)20(21)22/h2-10H,11-12H2,1H3/b18-14-.
What are the key properties of (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile?
(E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile has a molecular weight of 308.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-nitrophenyl)ethoxy]-2-phenylbut-2-enenitrile is sourced from PubChem (CID 7158723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).