4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate

C18H15FO4 — CID 91703749

IUPAC4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccccc1F)OCCc1ccccc1
InChIInChI=1S/C18H15FO4/c19-15-8-4-5-9-16(15)23-18(21)11-10-17(20)22-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2/b11-10+
InChIKeyCZALSJWRFPJZDH-ZHACJKMWSA-N
MW314.31 g/mol
LogP3.07
Rot. Bonds6

About 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate

4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate (PubChem CID 91703749) has the molecular formula C18H15FO4 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate
PubChem CID91703749
Molecular FormulaC18H15FO4
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Name4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)Oc1ccccc1F)OCCc1ccccc1
InChIInChI=1S/C18H15FO4/c19-15-8-4-5-9-16(15)23-18(21)11-10-17(20)22-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2/b11-10+
InChIKeyCZALSJWRFPJZDH-ZHACJKMWSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.07
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 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate (CID 91703749) is 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)Oc1ccccc1F)OCCc1ccccc1.
What is the InChIKey of 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate?
The InChIKey is CZALSJWRFPJZDH-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15FO4/c19-15-8-4-5-9-16(15)23-18(21)11-10-17(20)22-13-12-14-6-2-1-3-7-14/h1-11H,12-13H2/b11-10+.
What are the key properties of 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate?
4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate has a molecular weight of 314.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-fluorophenyl) 1-O-(2-phenylethyl) (E)-but-2-enedioate is sourced from PubChem (CID 91703749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).