ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate

C14H13Cl2FO4 — CID 134869074

IUPACethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1c(F)cc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2FO4/c1-4-20-14(19)7(2)13(21-8(3)18)12-10(16)5-9(15)6-11(12)17/h5-6,13H,2,4H2,1,3H3
InChIKeyPILDPKPJCIVCHX-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.86
Rot. Bonds5

About ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate

ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate (PubChem CID 134869074) has the molecular formula C14H13Cl2FO4 and a molecular weight of 335.16 g/mol. Its IUPAC name is ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate
PubChem CID134869074
Molecular FormulaC14H13Cl2FO4
Molecular Weight335.16 g/mol
Exact Mass334.02
IUPAC Nameethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1c(F)cc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2FO4/c1-4-20-14(19)7(2)13(21-8(3)18)12-10(16)5-9(15)6-11(12)17/h5-6,13H,2,4H2,1,3H3
InChIKeyPILDPKPJCIVCHX-UHFFFAOYSA-N
XLogP3.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate (CID 134869074) is ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OC(C)=O)c1c(F)cc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate?
The InChIKey is PILDPKPJCIVCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FO4/c1-4-20-14(19)7(2)13(21-8(3)18)12-10(16)5-9(15)6-11(12)17/h5-6,13H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate?
ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate has a molecular weight of 335.16 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy-(2,4-dichloro-6-fluorophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 134869074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).