3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

C19H17BrN2O4 — CID 3989713

IUPAC3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC(C)C
InChIInChI=1S/C19H17BrN2O4/c1-12(2)26-19-17(20)8-13(9-18(19)25-3)7-15(11-21)14-5-4-6-16(10-14)22(23)24/h4-10,12H,1-3H3
InChIKeyUIKVTMLPFFQALD-UHFFFAOYSA-N
MW417.26 g/mol
LogP5.22
Rot. Bonds6

About 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile

3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 3989713) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID3989713
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC(C)C
InChIInChI=1S/C19H17BrN2O4/c1-12(2)26-19-17(20)8-13(9-18(19)25-3)7-15(11-21)14-5-4-6-16(10-14)22(23)24/h4-10,12H,1-3H3
InChIKeyUIKVTMLPFFQALD-UHFFFAOYSA-N
XLogP5.22
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 55.22
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'}

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Related Compounds

(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3939291
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375857
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124545500
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 3989713) is 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC(C)C.
What is the InChIKey of 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is UIKVTMLPFFQALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-12(2)26-19-17(20)8-13(9-18(19)25-3)7-15(11-21)14-5-4-6-16(10-14)22(23)24/h4-10,12H,1-3H3.
What are the key properties of 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 417.26 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3989713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).