ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate

C12H12ClFO2 — CID 170795687

IUPACethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc(F)c1Cl
InChIInChI=1S/C12H12ClFO2/c1-2-16-11(15)8-4-6-9-5-3-7-10(14)12(9)13/h3-7H,2,8H2,1H3
InChIKeyVBBNMUHUVVZBFB-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.45
Rot. Bonds4

About ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate

ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate (PubChem CID 170795687) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
PubChem CID170795687
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Nameethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cccc(F)c1Cl
InChIInChI=1S/C12H12ClFO2/c1-2-16-11(15)8-4-6-9-5-3-7-10(14)12(9)13/h3-7H,2,8H2,1H3
InChIKeyVBBNMUHUVVZBFB-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(2-fluoro-3-pyridinyl)but-3-enoate
CID 170795596
ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
4-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 170486532
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
ethyl 4-[2-(2-hydroxyethyl)phenyl]but-3-enoate
CID 170796058

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate (CID 170795687) is ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate is CCOC(=O)CC=Cc1cccc(F)c1Cl.
What is the InChIKey of ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate?
The InChIKey is VBBNMUHUVVZBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-2-16-11(15)8-4-6-9-5-3-7-10(14)12(9)13/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate?
ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate has a molecular weight of 242.68 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-3-fluorophenyl)but-3-enoate is sourced from PubChem (CID 170795687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).