ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate

C12H11Cl2FO2 — CID 170795936

IUPACethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H11Cl2FO2/c1-2-17-11(16)5-3-4-8-6-9(13)12(15)10(14)7-8/h3-4,6-7H,2,5H2,1H3
InChIKeyVMULXZMXQOPWHU-UHFFFAOYSA-N
MW277.12 g/mol
LogP4.10
Rot. Bonds4

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

ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate (PubChem CID 170795936) has the molecular formula C12H11Cl2FO2 and a molecular weight of 277.12 g/mol. Its IUPAC name is ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
PubChem CID170795936
Molecular FormulaC12H11Cl2FO2
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Nameethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H11Cl2FO2/c1-2-17-11(16)5-3-4-8-6-9(13)12(15)10(14)7-8/h3-4,6-7H,2,5H2,1H3
InChIKeyVMULXZMXQOPWHU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
4-(3,5-dichloro-4-fluorophenyl)but-3-enamide
CID 170797705
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-(3-amino-5-chloro-2-hydroxyphenyl)but-3-enoate
CID 170796217
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
ethyl 4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enoate
CID 170796694
ethyl 4-(6-chloro-1,3-benzodioxol-5-yl)but-3-enoate
CID 170796298
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)but-3-enoate
CID 170796588
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate (CID 170795936) is ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate is CCOC(=O)CC=Cc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate?
The InChIKey is VMULXZMXQOPWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FO2/c1-2-17-11(16)5-3-4-8-6-9(13)12(15)10(14)7-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate?
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate has a molecular weight of 277.12 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate is sourced from PubChem (CID 170795936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).