methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate

C20H22FNO2 — CID 110447301

IUPACmethyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccccc2CN(C)C)c1
InChIInChI=1S/C20H22FNO2/c1-14(11-20(23)24-4)15-9-10-19(21)18(12-15)17-8-6-5-7-16(17)13-22(2)3/h5-12H,13H2,1-4H3/b14-11+
InChIKeyXLIOZCPNZSIZFN-SDNWHVSQSA-N
MW327.40 g/mol
LogP4.13
Rot. Bonds5

About methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate

methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate (PubChem CID 110447301) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate
PubChem CID110447301
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Namemethyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccccc2CN(C)C)c1
InChIInChI=1S/C20H22FNO2/c1-14(11-20(23)24-4)15-9-10-19(21)18(12-15)17-8-6-5-7-16(17)13-22(2)3/h5-12H,13H2,1-4H3/b14-11+
InChIKeyXLIOZCPNZSIZFN-SDNWHVSQSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate (CID 110447301) is methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(F)c(-c2ccccc2CN(C)C)c1.
What is the InChIKey of methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate?
The InChIKey is XLIOZCPNZSIZFN-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-14(11-20(23)24-4)15-9-10-19(21)18(12-15)17-8-6-5-7-16(17)13-22(2)3/h5-12H,13H2,1-4H3/b14-11+.
What are the key properties of methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate?
methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate has a molecular weight of 327.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-[(dimethylamino)methyl]phenyl]-4-fluorophenyl]but-2-enoate is sourced from PubChem (CID 110447301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).