(E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H20N2O4 — CID 10246618

IUPAC(E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(N)c(/C(=C/C#N)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C19H20N2O4/c1-22-13-5-6-16(21)15(11-13)14(7-8-20)12-9-17(23-2)19(25-4)18(10-12)24-3/h5-7,9-11H,21H2,1-4H3/b14-7+
InChIKeyIVNSBELOMKLMNI-VGOFMYFVSA-N
MW340.38 g/mol
LogP3.26
Rot. Bonds6

About (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 10246618) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID10246618
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(N)c(/C(=C/C#N)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C19H20N2O4/c1-22-13-5-6-16(21)15(11-13)14(7-8-20)12-9-17(23-2)19(25-4)18(10-12)24-3/h5-7,9-11H,21H2,1-4H3/b14-7+
InChIKeyIVNSBELOMKLMNI-VGOFMYFVSA-N
XLogP3.26
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 10246618) is (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(N)c(/C(=C/C#N)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is IVNSBELOMKLMNI-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-22-13-5-6-16(21)15(11-13)14(7-8-20)12-9-17(23-2)19(25-4)18(10-12)24-3/h5-7,9-11H,21H2,1-4H3/b14-7+.
What are the key properties of (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 340.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-5-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 10246618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).