1-O-benzyl 4-O-fluoro (E)-but-2-enedioate

C11H9FO4 — CID 174410585

IUPAC1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1ccccc1)OF
InChIInChI=1S/C11H9FO4/c12-16-11(14)7-6-10(13)15-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+
InChIKeyHOBKHTSOKULMMT-VOTSOKGWSA-N
MW224.19 g/mol
LogP1.71
Rot. Bonds4

About 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate

1-O-benzyl 4-O-fluoro (E)-but-2-enedioate (PubChem CID 174410585) has the molecular formula C11H9FO4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
PubChem CID174410585
Molecular FormulaC11H9FO4
Molecular Weight224.19 g/mol
Exact Mass224.05
IUPAC Name1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCc1ccccc1)OF
InChIInChI=1S/C11H9FO4/c12-16-11(14)7-6-10(13)15-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+
InChIKeyHOBKHTSOKULMMT-VOTSOKGWSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
benzyl (E)-but-2-enoate
CID 5356259
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272
benzyl (E)-3-methoxyprop-2-enoate
CID 23124979
benzyl (E)-3-cyanoprop-2-enoate
CID 15285348
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
benzyl hex-2-enoate
CID 3828590

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate?
The IUPAC name of 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate (CID 174410585) is 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate.
What is the SMILES notation for 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate?
The canonical SMILES for 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate is O=C(/C=C/C(=O)OCc1ccccc1)OF.
What is the InChIKey of 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate?
The InChIKey is HOBKHTSOKULMMT-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9FO4/c12-16-11(14)7-6-10(13)15-8-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+.
What are the key properties of 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate?
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate has a molecular weight of 224.19 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-fluoro (E)-but-2-enedioate is sourced from PubChem (CID 174410585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).