[2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate

C20H15BrFNO5 — CID 1178314

IUPAC[2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(Br)c(OC(=O)c2ccccc2F)c(OC)c1
InChIInChI=1S/C20H15BrFNO5/c1-3-27-19(24)13(11-23)8-12-9-15(21)18(17(10-12)26-2)28-20(25)14-6-4-5-7-16(14)22/h4-10H,3H2,1-2H3/b13-8+
InChIKeyMRJOGRRXXILMHK-MDWZMJQESA-N
MW448.24 g/mol
LogP4.29
Rot. Bonds6

About [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate

[2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate (PubChem CID 1178314) has the molecular formula C20H15BrFNO5 and a molecular weight of 448.24 g/mol. Its IUPAC name is [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate
PubChem CID1178314
Molecular FormulaC20H15BrFNO5
Molecular Weight448.24 g/mol
Exact Mass447.01
IUPAC Name[2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate
SMILESCCOC(=O)/C(C#N)=C/c1cc(Br)c(OC(=O)c2ccccc2F)c(OC)c1
InChIInChI=1S/C20H15BrFNO5/c1-3-27-19(24)13(11-23)8-12-9-15(21)18(17(10-12)26-2)28-20(25)14-6-4-5-7-16(14)22/h4-10H,3H2,1-2H3/b13-8+
InChIKeyMRJOGRRXXILMHK-MDWZMJQESA-N
XLogP4.29
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate?
The IUPAC name of [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate (CID 1178314) is [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate?
The canonical SMILES for [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate is CCOC(=O)/C(C#N)=C/c1cc(Br)c(OC(=O)c2ccccc2F)c(OC)c1.
What is the InChIKey of [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate?
The InChIKey is MRJOGRRXXILMHK-MDWZMJQESA-N. The full InChI is InChI=1S/C20H15BrFNO5/c1-3-27-19(24)13(11-23)8-12-9-15(21)18(17(10-12)26-2)28-20(25)14-6-4-5-7-16(14)22/h4-10H,3H2,1-2H3/b13-8+.
What are the key properties of [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate?
[2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 448.24 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 1178314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).