but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate

C13H10F2O2 — CID 122188667

IUPACbut-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
SMILESC#CCCOC(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2O2/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h1,4-7,9H,3,8H2/b7-5+
InChIKeySAOCVLNXKFKYTI-FNORWQNLSA-N
MW236.22 g/mol
LogP2.54
Rot. Bonds4

About but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate

but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate (PubChem CID 122188667) has the molecular formula C13H10F2O2 and a molecular weight of 236.22 g/mol. Its IUPAC name is but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebut-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
PubChem CID122188667
Molecular FormulaC13H10F2O2
Molecular Weight236.22 g/mol
Exact Mass236.06
IUPAC Namebut-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
SMILESC#CCCOC(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C13H10F2O2/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h1,4-7,9H,3,8H2/b7-5+
InChIKeySAOCVLNXKFKYTI-FNORWQNLSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The IUPAC name of but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate (CID 122188667) is but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate.
What is the SMILES notation for but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The canonical SMILES for but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate is C#CCCOC(=O)/C=C/c1ccc(F)c(F)c1.
What is the InChIKey of but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The InChIKey is SAOCVLNXKFKYTI-FNORWQNLSA-N. The full InChI is InChI=1S/C13H10F2O2/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h1,4-7,9H,3,8H2/b7-5+.
What are the key properties of but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate has a molecular weight of 236.22 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl (E)-3-(3,4-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 122188667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).