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

C20H15BrN2O4 — CID 2964060

IUPAC3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESC#CCOc1c(Br)cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C20H15BrN2O4/c1-3-8-27-20-18(21)10-14(11-19(20)26-4-2)9-16(13-22)15-6-5-7-17(12-15)23(24)25/h1,5-7,9-12H,4,8H2,2H3
InChIKeyWXWAALOATCLYHK-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.83
Rot. Bonds7

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

3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2964060) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2964060
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESC#CCOc1c(Br)cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1OCC
InChIInChI=1S/C20H15BrN2O4/c1-3-8-27-20-18(21)10-14(11-19(20)26-4-2)9-16(13-22)15-6-5-7-17(12-15)23(24)25/h1,5-7,9-12H,4,8H2,2H3
InChIKeyWXWAALOATCLYHK-UHFFFAOYSA-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

3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124553148
3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4202724
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550536
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126375900
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2952657
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
3-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3985079
3-(3,5-dichloro-4-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964052
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 2964060) is 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is C#CCOc1c(Br)cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc1OCC.
What is the InChIKey of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is WXWAALOATCLYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c1-3-8-27-20-18(21)10-14(11-19(20)26-4-2)9-16(13-22)15-6-5-7-17(12-15)23(24)25/h1,5-7,9-12H,4,8H2,2H3.
What are the key properties of 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-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 3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2964060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).