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

C18H18N2O3 — CID 10733739

IUPAC(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H18N2O3/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10H,20H2,1-3H3/b14-8-
InChIKeySVSBDCGJVYLKHL-ZSOIEALJSA-N
MW310.35 g/mol
LogP3.36
Rot. Bonds5

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

(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 10733739) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID10733739
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1N
InChIInChI=1S/C18H18N2O3/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10H,20H2,1-3H3/b14-8-
InChIKeySVSBDCGJVYLKHL-ZSOIEALJSA-N
XLogP3.36
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 10733739) is (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is SVSBDCGJVYLKHL-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-21-16-6-4-12(9-15(16)20)8-14(11-19)13-5-7-17(22-2)18(10-13)23-3/h4-10H,20H2,1-3H3/b14-8-.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 310.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 10733739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).