(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C20H15BrN2O4 — CID 2201224

IUPAC(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESC#CCOc1cc(Br)c(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C20H15BrN2O4/c1-3-9-27-20-12-18(21)15(11-19(20)26-4-2)10-16(13-22)14-5-7-17(8-6-14)23(24)25/h1,5-8,10-12H,4,9H2,2H3/b16-10+
InChIKeyKMWZSJYLLPBANZ-MHWRWJLKSA-N
MW427.25 g/mol
LogP4.83
Rot. Bonds7

About (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 2201224) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID2201224
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESC#CCOc1cc(Br)c(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C20H15BrN2O4/c1-3-9-27-20-12-18(21)15(11-19(20)26-4-2)10-16(13-22)14-5-7-17(8-6-14)23(24)25/h1,5-8,10-12H,4,9H2,2H3/b16-10+
InChIKeyKMWZSJYLLPBANZ-MHWRWJLKSA-N
XLogP4.83
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
methyl 2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]acetate
CID 126218410
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
2-[5-bromo-4-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 126214113
4-[1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2962774
4-[(E)-1-cyano-2-(5-nitro-2-prop-2-ynoxyphenyl)ethenyl]benzonitrile
CID 2217757
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964060
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 2201224) is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is C#CCOc1cc(Br)c(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is KMWZSJYLLPBANZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c1-3-9-27-20-12-18(21)15(11-19(20)26-4-2)10-16(13-22)14-5-7-17(8-6-14)23(24)25/h1,5-8,10-12H,4,9H2,2H3/b16-10+.
What are the key properties of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 427.25 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2201224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).