(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile

C18H16N2O5 — CID 794674

IUPAC(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-23-14-6-4-12(5-7-14)8-13(11-19)15-9-17(24-2)18(25-3)10-16(15)20(21)22/h4-10H,1-3H3/b13-8+
InChIKeyURHIFQZQJIHIJE-MDWZMJQESA-N
MW340.34 g/mol
LogP3.68
Rot. Bonds6

About (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile

(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 794674) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID794674
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O5/c1-23-14-6-4-12(5-7-14)8-13(11-19)15-9-17(24-2)18(25-3)10-16(15)20(21)22/h4-10H,1-3H3/b13-8+
InChIKeyURHIFQZQJIHIJE-MDWZMJQESA-N
XLogP3.68
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 794674) is (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is URHIFQZQJIHIJE-MDWZMJQESA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-14-6-4-12(5-7-14)8-13(11-19)15-9-17(24-2)18(25-3)10-16(15)20(21)22/h4-10H,1-3H3/b13-8+.
What are the key properties of (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile?
(Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 340.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 794674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).