ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate

C11H10ClFO2 — CID 11009728

IUPACethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C11H10ClFO2/c1-2-15-11(14)6-4-8-3-5-9(12)7-10(8)13/h3-7H,2H2,1H3/b6-4+
InChIKeyNCBILXCHPRXIRO-GQCTYLIASA-N
MW228.65 g/mol
LogP3.06
Rot. Bonds3

About ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate

ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate (PubChem CID 11009728) has the molecular formula C11H10ClFO2 and a molecular weight of 228.65 g/mol. Its IUPAC name is ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
PubChem CID11009728
Molecular FormulaC11H10ClFO2
Molecular Weight228.65 g/mol
Exact Mass228.04
IUPAC Nameethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C11H10ClFO2/c1-2-15-11(14)6-4-8-3-5-9(12)7-10(8)13/h3-7H,2H2,1H3/b6-4+
InChIKeyNCBILXCHPRXIRO-GQCTYLIASA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-3-fluorophenyl]acetic acid
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ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate (CID 11009728) is ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate?
The InChIKey is NCBILXCHPRXIRO-GQCTYLIASA-N. The full InChI is InChI=1S/C11H10ClFO2/c1-2-15-11(14)6-4-8-3-5-9(12)7-10(8)13/h3-7H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate?
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate has a molecular weight of 228.65 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 11009728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).