methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate

C21H21NO3 — CID 134559937

IUPACmethyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1
InChIInChI=1S/C21H21NO3/c1-22(14-18-15-25-20-8-4-3-7-19(18)20)13-5-6-16-9-11-17(12-10-16)21(23)24-2/h3-12,15H,13-14H2,1-2H3/b6-5+
InChIKeyIQXVPQYJFSFLJC-AATRIKPKSA-N
MW335.40 g/mol
LogP4.36
Rot. Bonds6

About methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate

methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate (PubChem CID 134559937) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate
PubChem CID134559937
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1
InChIInChI=1S/C21H21NO3/c1-22(14-18-15-25-20-8-4-3-7-19(18)20)13-5-6-16-9-11-17(12-10-16)21(23)24-2/h3-12,15H,13-14H2,1-2H3/b6-5+
InChIKeyIQXVPQYJFSFLJC-AATRIKPKSA-N
XLogP4.36
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-N-(1-benzofuran-3-ylmethyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;prop-1-ene
CID 142355183
(2E,4E)-N-(1-benzofuran-3-ylmethyl)-N-methyl-5-(4-phenylphenyl)penta-2,4-dien-1-amine
CID 134559949
ethyl 4-[(E)-3-[methyl(naphthalen-1-ylmethyl)amino]prop-1-enyl]benzoate
CID 122547646
(E)-N-(1-benzofuran-4-ylmethyl)-N-methyl-3-phenylprop-2-en-1-amine;hydrochloride
CID 127048961
(E)-N-(1-benzofuran-3-ylmethyl)-3-cyclohexyl-N-methylprop-2-en-1-amine
CID 134559936
3-(4-methoxyphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)prop-2-en-1-amine
CID 54202558
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(Z)-2-[[dimethyl(phenyl)silyl]-dimethylsilyl]ethenyl]benzoate
CID 177394949
methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
N'-(1-benzofuran-3-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
CID 115202069
N-(1-benzofuran-3-ylmethyl)-4-hydroxy-N-methylbutanamide
CID 115163073
methyl 2-(1-benzofuran-3-ylmethylamino)benzoate
CID 80701199

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate (CID 134559937) is methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/CN(C)Cc2coc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate?
The InChIKey is IQXVPQYJFSFLJC-AATRIKPKSA-N. The full InChI is InChI=1S/C21H21NO3/c1-22(14-18-15-25-20-8-4-3-7-19(18)20)13-5-6-16-9-11-17(12-10-16)21(23)24-2/h3-12,15H,13-14H2,1-2H3/b6-5+.
What are the key properties of methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate?
methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[1-benzofuran-3-ylmethyl(methyl)amino]prop-1-enyl]benzoate is sourced from PubChem (CID 134559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).