4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate

C14H13FO4 — CID 91702083

IUPAC4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate
SMILESC#CC(C)OC(=O)CCC(=O)Oc1cccc(F)c1
InChIInChI=1S/C14H13FO4/c1-3-10(2)18-13(16)7-8-14(17)19-12-6-4-5-11(15)9-12/h1,4-6,9-10H,7-8H2,2H3
InChIKeyPFXNMOXJHXQQOE-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.08
Rot. Bonds5

About 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate

4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate (PubChem CID 91702083) has the molecular formula C14H13FO4 and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate.

Molecular Properties

Compound Name4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate
PubChem CID91702083
Molecular FormulaC14H13FO4
Molecular Weight264.25 g/mol
Exact Mass264.08
IUPAC Name4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate
SMILESC#CC(C)OC(=O)CCC(=O)Oc1cccc(F)c1
InChIInChI=1S/C14H13FO4/c1-3-10(2)18-13(16)7-8-14(17)19-12-6-4-5-11(15)9-12/h1,4-6,9-10H,7-8H2,2H3
InChIKeyPFXNMOXJHXQQOE-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate?
The IUPAC name of 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate (CID 91702083) is 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate.
What is the SMILES notation for 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate?
The canonical SMILES for 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate is C#CC(C)OC(=O)CCC(=O)Oc1cccc(F)c1.
What is the InChIKey of 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate?
The InChIKey is PFXNMOXJHXQQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO4/c1-3-10(2)18-13(16)7-8-14(17)19-12-6-4-5-11(15)9-12/h1,4-6,9-10H,7-8H2,2H3.
What are the key properties of 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate?
4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate has a molecular weight of 264.25 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate is sourced from PubChem (CID 91702083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).