[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate

C22H16BrNO5 — CID 39114420

IUPAC[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C22H16BrNO5/c1-26-17-6-4-3-5-16(17)15(13-24)11-14-7-8-18(20(12-14)27-2)29-22(25)19-9-10-21(23)28-19/h3-12H,1-2H3/b15-11-
InChIKeyUQJGOSSPOZUDSJ-PTNGSMBKSA-N
MW454.28 g/mol
LogP5.34
Rot. Bonds6

About [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate (PubChem CID 39114420) has the molecular formula C22H16BrNO5 and a molecular weight of 454.28 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
PubChem CID39114420
Molecular FormulaC22H16BrNO5
Molecular Weight454.28 g/mol
Exact Mass453.02
IUPAC Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C22H16BrNO5/c1-26-17-6-4-3-5-16(17)15(13-24)11-14-7-8-18(20(12-14)27-2)29-22(25)19-9-10-21(23)28-19/h3-12H,1-2H3/b15-11-
InChIKeyUQJGOSSPOZUDSJ-PTNGSMBKSA-N
XLogP5.34
TPSA81.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 39114369
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
CID 39114095
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 1407266
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-chloro-6-fluorobenzoate
CID 39114418
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate (CID 39114420) is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate is COc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)c1ccc(Br)o1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
The InChIKey is UQJGOSSPOZUDSJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C22H16BrNO5/c1-26-17-6-4-3-5-16(17)15(13-24)11-14-7-8-18(20(12-14)27-2)29-22(25)19-9-10-21(23)28-19/h3-12H,1-2H3/b15-11-.
What are the key properties of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate has a molecular weight of 454.28 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 39114420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).