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

C20H23NO2 — CID 110447306

IUPACmethyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-15(13-20(22)23-4)17-9-11-19(12-10-17)18-7-5-16(6-8-18)14-21(2)3/h5-13H,14H2,1-4H3/b15-13+
InChIKeyKAEPUVVNDRIUJK-FYWRMAATSA-N
MW309.41 g/mol
LogP3.99
Rot. Bonds5

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

methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate (PubChem CID 110447306) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate
PubChem CID110447306
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C20H23NO2/c1-15(13-20(22)23-4)17-9-11-19(12-10-17)18-7-5-16(6-8-18)14-21(2)3/h5-13H,14H2,1-4H3/b15-13+
InChIKeyKAEPUVVNDRIUJK-FYWRMAATSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.99
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-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate (CID 110447306) is methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(-c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate?
The InChIKey is KAEPUVVNDRIUJK-FYWRMAATSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15(13-20(22)23-4)17-9-11-19(12-10-17)18-7-5-16(6-8-18)14-21(2)3/h5-13H,14H2,1-4H3/b15-13+.
What are the key properties of methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate?
methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate has a molecular weight of 309.41 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]but-2-enoate is sourced from PubChem (CID 110447306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).