methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate

C20H19FO4 — CID 87568966

IUPACmethyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(F)c(C)c1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C20H19FO4/c1-13-9-14(3-8-19(13)21)10-18(20(22)23-2)15-4-6-16(7-5-15)24-11-17-12-25-17/h3-10,17H,11-12H2,1-2H3/b18-10-
InChIKeyGKCYBLDXNHUTPV-ZDLGFXPLSA-N
MW342.37 g/mol
LogP3.63
Rot. Bonds6

About methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate

methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 87568966) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate
PubChem CID87568966
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Namemethyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(F)c(C)c1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C20H19FO4/c1-13-9-14(3-8-19(13)21)10-18(20(22)23-2)15-4-6-16(7-5-15)24-11-17-12-25-17/h3-10,17H,11-12H2,1-2H3/b18-10-
InChIKeyGKCYBLDXNHUTPV-ZDLGFXPLSA-N
XLogP3.63
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate (CID 87568966) is methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate is COC(=O)/C(=C\c1ccc(F)c(C)c1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is GKCYBLDXNHUTPV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H19FO4/c1-13-9-14(3-8-19(13)21)10-18(20(22)23-2)15-4-6-16(7-5-15)24-11-17-12-25-17/h3-10,17H,11-12H2,1-2H3/b18-10-.
What are the key properties of methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?
methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 342.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-fluoro-3-methylphenyl)-2-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 87568966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).