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

C20H11BrFNO3 — CID 39114095

IUPAC[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)c2ccc(Br)o2)cc1)c1ccccc1F
InChIInChI=1S/C20H11BrFNO3/c21-19-10-9-18(26-19)20(24)25-15-7-5-13(6-8-15)11-14(12-23)16-3-1-2-4-17(16)22/h1-11H/b14-11-
InChIKeyYTTQPDGOCMMUPY-KAMYIIQDSA-N
MW412.21 g/mol
LogP5.46
Rot. Bonds4

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

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate (PubChem CID 39114095) has the molecular formula C20H11BrFNO3 and a molecular weight of 412.21 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
PubChem CID39114095
Molecular FormulaC20H11BrFNO3
Molecular Weight412.21 g/mol
Exact Mass410.99
IUPAC Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate
SMILESN#C/C(=C/c1ccc(OC(=O)c2ccc(Br)o2)cc1)c1ccccc1F
InChIInChI=1S/C20H11BrFNO3/c21-19-10-9-18(26-19)20(24)25-15-7-5-13(6-8-15)11-14(12-23)16-3-1-2-4-17(16)22/h1-11H/b14-11-
InChIKeyYTTQPDGOCMMUPY-KAMYIIQDSA-N
XLogP5.46
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.21
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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] 5-bromofuran-2-carboxylate
CID 39114420
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39114036
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39114064
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 4-methoxybenzoate
CID 39115210
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
2-[2,6-dibromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 124550936

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate (CID 39114095) is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate is N#C/C(=C/c1ccc(OC(=O)c2ccc(Br)o2)cc1)c1ccccc1F.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate?
The InChIKey is YTTQPDGOCMMUPY-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H11BrFNO3/c21-19-10-9-18(26-19)20(24)25-15-7-5-13(6-8-15)11-14(12-23)16-3-1-2-4-17(16)22/h1-11H/b14-11-.
What are the key properties of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate?
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate has a molecular weight of 412.21 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 39114095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).