ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate

C11H9Cl2FO2 — CID 54245731

IUPACethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2FO2/c1-2-16-11(15)4-3-7-5-10(14)9(13)6-8(7)12/h3-6H,2H2,1H3
InChIKeyQTDLTQITQNYVAX-UHFFFAOYSA-N
MW263.10 g/mol
LogP3.71
Rot. Bonds3

About ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate

ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate (PubChem CID 54245731) has the molecular formula C11H9Cl2FO2 and a molecular weight of 263.10 g/mol. Its IUPAC name is ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
PubChem CID54245731
Molecular FormulaC11H9Cl2FO2
Molecular Weight263.10 g/mol
Exact Mass262.00
IUPAC Nameethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H9Cl2FO2/c1-2-16-11(15)4-3-7-5-10(14)9(13)6-8(7)12/h3-6H,2H2,1H3
InChIKeyQTDLTQITQNYVAX-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
CID 82580050
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate
CID 67389937
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate (CID 54245731) is ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(F)c(Cl)cc1Cl.
What is the InChIKey of ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate?
The InChIKey is QTDLTQITQNYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FO2/c1-2-16-11(15)4-3-7-5-10(14)9(13)6-8(7)12/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate?
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate has a molecular weight of 263.10 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 54245731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).