(Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C19H18BrNO4 — CID 71460386

IUPAC(Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C19H18BrNO4/c1-22-16-6-5-12(8-15(16)20)7-14(11-21)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,1-4H3/b14-7+
InChIKeyBMQZJRCZUXWSCL-VGOFMYFVSA-N
MW404.26 g/mol
LogP4.55
Rot. Bonds6

About (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

(Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 71460386) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
PubChem CID71460386
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name(Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C19H18BrNO4/c1-22-16-6-5-12(8-15(16)20)7-14(11-21)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,1-4H3/b14-7+
InChIKeyBMQZJRCZUXWSCL-VGOFMYFVSA-N
XLogP4.55
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 10568070
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 3852173
(Z) 4-Bromo-3',5'-trimethoxystilbene
CID 5388768
(Z)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)acrylonitrile
CID 9818713
(E)-3-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)acrylonitrile
CID 10019207
3-Cyano-7-methoxy-4-(3-bromo-4,5-dimethoxyphenyl)-2-oxo-2H-chromene
CID 10136636
3,3-Bis(3,4,5-Trimethoxyphenyl)Acrylonitrile
CID 10317916
2-amino-3-cyano-7-ethoxy-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene
CID 22395319
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 22395350
3-(3,4-Dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 54238057
3-(3,4-Dimethoxy-phenyl)-3-(3,4,5-trimethoxy-phenyl)-acrylonitrile
CID 69203166
3-(3,5-Dimethoxy-phenyl)-3-(3-ethoxy-4-methoxy-phenyl)-acrylonitrile
CID 69205027

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 71460386) is (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2cc(OC)c(OC)c(OC)c2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is BMQZJRCZUXWSCL-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-22-16-6-5-12(8-15(16)20)7-14(11-21)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-10H,1-4H3/b14-7+.
What are the key properties of (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?
(Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 404.26 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 71460386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).