ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate

C9H9ClF2O3 — CID 101251032

IUPACethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate
SMILESC#CCO/C(=C\C(=O)OCC)C(F)(F)Cl
InChIInChI=1S/C9H9ClF2O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6-
InChIKeyJIUVTGHDXYBDNB-SREVYHEPSA-N
MW238.62 g/mol
LogP1.91
Rot. Bonds5

About ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate

ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate (PubChem CID 101251032) has the molecular formula C9H9ClF2O3 and a molecular weight of 238.62 g/mol. Its IUPAC name is ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate
PubChem CID101251032
Molecular FormulaC9H9ClF2O3
Molecular Weight238.62 g/mol
Exact Mass238.02
IUPAC Nameethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate
SMILESC#CCO/C(=C\C(=O)OCC)C(F)(F)Cl
InChIInChI=1S/C9H9ClF2O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6-
InChIKeyJIUVTGHDXYBDNB-SREVYHEPSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.62
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate?
The IUPAC name of ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate (CID 101251032) is ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate?
The canonical SMILES for ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate is C#CCO/C(=C\C(=O)OCC)C(F)(F)Cl.
What is the InChIKey of ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate?
The InChIKey is JIUVTGHDXYBDNB-SREVYHEPSA-N. The full InChI is InChI=1S/C9H9ClF2O3/c1-3-5-15-7(9(10,11)12)6-8(13)14-4-2/h1,6H,4-5H2,2H3/b7-6-.
What are the key properties of ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate?
ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate has a molecular weight of 238.62 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-chloro-4,4-difluoro-3-prop-2-ynoxybut-2-enoate is sourced from PubChem (CID 101251032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).