methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate

C22H23NO4 — CID 166219000

IUPACmethyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
SMILESCCc1ccc(/C=C/C(=O)NC(C(=O)OC)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C22H23NO4/c1-3-15-4-6-16(7-5-15)8-11-20(24)23-21(22(25)26-2)18-9-10-19-17(14-18)12-13-27-19/h4-11,14,21H,3,12-13H2,1-2H3,(H,23,24)/b11-8+
InChIKeyCCQXAUHKERVOLE-DHZHZOJOSA-N
MW365.43 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate

methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate (PubChem CID 166219000) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
PubChem CID166219000
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namemethyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
SMILESCCc1ccc(/C=C/C(=O)NC(C(=O)OC)c2ccc3c(c2)CCO3)cc1
InChIInChI=1S/C22H23NO4/c1-3-15-4-6-16(7-5-15)8-11-20(24)23-21(22(25)26-2)18-9-10-19-17(14-18)12-13-27-19/h4-11,14,21H,3,12-13H2,1-2H3,(H,23,24)/b11-8+
InChIKeyCCQXAUHKERVOLE-DHZHZOJOSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate with MolForge

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Related Compounds

methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899
(E)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 22605662
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
CID 55611478
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 24586730
methyl (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 125143182
methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate
CID 124621483
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydroxypropanoate
CID 171864210
5-[chloro-(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63430181
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)acetamide
CID 62541518
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate (CID 166219000) is methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate is CCc1ccc(/C=C/C(=O)NC(C(=O)OC)c2ccc3c(c2)CCO3)cc1.
What is the InChIKey of methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is CCQXAUHKERVOLE-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-15-4-6-16(7-5-15)8-11-20(24)23-21(22(25)26-2)18-9-10-19-17(14-18)12-13-27-19/h4-11,14,21H,3,12-13H2,1-2H3,(H,23,24)/b11-8+.
What are the key properties of methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate?
methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 365.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 166219000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).