1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate

C16H9BrClFO4 — CID 91736190

IUPAC1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(F)cccc1Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C16H9BrClFO4/c17-10-4-6-11(7-5-10)22-14(20)8-9-15(21)23-16-12(18)2-1-3-13(16)19/h1-9H/b9-8+
InChIKeyVJNLWFLQDHCGFG-CMDGGOBGSA-N
MW399.60 g/mol
LogP4.31
Rot. Bonds4

About 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate

1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate (PubChem CID 91736190) has the molecular formula C16H9BrClFO4 and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate
PubChem CID91736190
Molecular FormulaC16H9BrClFO4
Molecular Weight399.60 g/mol
Exact Mass397.94
IUPAC Name1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1c(F)cccc1Cl)Oc1ccc(Br)cc1
InChIInChI=1S/C16H9BrClFO4/c17-10-4-6-11(7-5-10)22-14(20)8-9-15(21)23-16-12(18)2-1-3-13(16)19/h1-9H/b9-8+
InChIKeyVJNLWFLQDHCGFG-CMDGGOBGSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate (CID 91736190) is 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1c(F)cccc1Cl)Oc1ccc(Br)cc1.
What is the InChIKey of 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate?
The InChIKey is VJNLWFLQDHCGFG-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H9BrClFO4/c17-10-4-6-11(7-5-10)22-14(20)8-9-15(21)23-16-12(18)2-1-3-13(16)19/h1-9H/b9-8+.
What are the key properties of 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate?
1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate has a molecular weight of 399.60 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-bromophenyl) 4-O-(2-chloro-6-fluorophenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91736190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).