methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate

C14H16ClFO2 — CID 54488923

IUPACmethyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate
SMILESCOC(=O)C(F)=CC(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H16ClFO2/c1-9(2)12(8-13(16)14(17)18-3)10-4-6-11(15)7-5-10/h4-9,12H,1-3H3
InChIKeyXUJCKLGUJDWJHV-UHFFFAOYSA-N
MW270.73 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate

methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate (PubChem CID 54488923) has the molecular formula C14H16ClFO2 and a molecular weight of 270.73 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate
PubChem CID54488923
Molecular FormulaC14H16ClFO2
Molecular Weight270.73 g/mol
Exact Mass270.08
IUPAC Namemethyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate
SMILESCOC(=O)C(F)=CC(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H16ClFO2/c1-9(2)12(8-13(16)14(17)18-3)10-4-6-11(15)7-5-10/h4-9,12H,1-3H3
InChIKeyXUJCKLGUJDWJHV-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 54.11
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

methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101068971
methyl (E,4S)-5-methyl-4-phenyl-2-propylhex-2-enoate
CID 71109000
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
methyl 2-(4-chlorophenyl)-3-oxopropanoate
CID 54175582
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 86311368
2-(4-chlorophenyl)-N'-methylpropanehydrazide
CID 116846979

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate (CID 54488923) is methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate is COC(=O)C(F)=CC(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate?
The InChIKey is XUJCKLGUJDWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO2/c1-9(2)12(8-13(16)14(17)18-3)10-4-6-11(15)7-5-10/h4-9,12H,1-3H3.
What are the key properties of methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate?
methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate has a molecular weight of 270.73 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-fluoro-5-methylhex-2-enoate is sourced from PubChem (CID 54488923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).