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

C17H13FO5 — CID 91712372

IUPAC4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate
SMILESCOc1ccccc1OC(=O)/C=C/C(=O)Oc1ccccc1F
InChIInChI=1S/C17H13FO5/c1-21-14-8-4-5-9-15(14)23-17(20)11-10-16(19)22-13-7-3-2-6-12(13)18/h2-11H,1H3/b11-10+
InChIKeyVDWGEXSGTUTYMO-ZHACJKMWSA-N
MW316.28 g/mol
LogP2.90
Rot. Bonds5

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

4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate (PubChem CID 91712372) has the molecular formula C17H13FO5 and a molecular weight of 316.28 g/mol. Its IUPAC name is 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate
PubChem CID91712372
Molecular FormulaC17H13FO5
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Name4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate
SMILESCOc1ccccc1OC(=O)/C=C/C(=O)Oc1ccccc1F
InChIInChI=1S/C17H13FO5/c1-21-14-8-4-5-9-15(14)23-17(20)11-10-16(19)22-13-7-3-2-6-12(13)18/h2-11H,1H3/b11-10+
InChIKeyVDWGEXSGTUTYMO-ZHACJKMWSA-N
XLogP2.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate (CID 91712372) is 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate is COc1ccccc1OC(=O)/C=C/C(=O)Oc1ccccc1F.
What is the InChIKey of 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate?
The InChIKey is VDWGEXSGTUTYMO-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H13FO5/c1-21-14-8-4-5-9-15(14)23-17(20)11-10-16(19)22-13-7-3-2-6-12(13)18/h2-11H,1H3/b11-10+.
What are the key properties of 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate?
4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate has a molecular weight of 316.28 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-fluorophenyl) 1-O-(2-methoxyphenyl) (E)-but-2-enedioate is sourced from PubChem (CID 91712372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).