(E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H18N2O6 — CID 10666833

IUPAC(E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6/c1-24-16-6-5-12(8-15(16)21(22)23)7-14(11-20)13-9-17(25-2)19(27-4)18(10-13)26-3/h5-10H,1-4H3/b14-7-
InChIKeyYXZXPVVACNDDOT-AUWJEWJLSA-N
MW370.36 g/mol
LogP3.69
Rot. Bonds7

About (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 10666833) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID10666833
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6/c1-24-16-6-5-12(8-15(16)21(22)23)7-14(11-20)13-9-17(25-2)19(27-4)18(10-13)26-3/h5-10H,1-4H3/b14-7-
InChIKeyYXZXPVVACNDDOT-AUWJEWJLSA-N
XLogP3.69
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 10666833) is (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is YXZXPVVACNDDOT-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-24-16-6-5-12(8-15(16)21(22)23)7-14(11-20)13-9-17(25-2)19(27-4)18(10-13)26-3/h5-10H,1-4H3/b14-7-.
What are the key properties of (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 370.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 10666833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).