(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide

C21H22ClNO3 — CID 7670329

IUPAC(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
SMILESCCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(Cl)cc1)O[C@@H](C)C2
InChIInChI=1S/C21H22ClNO3/c1-3-25-19-11-16-10-14(2)26-20(16)12-17(19)13-23-21(24)9-6-15-4-7-18(22)8-5-15/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,23,24)/b9-6+/t14-/m0/s1
InChIKeyIWEJAFYLHLUKIK-MRZGDXHCSA-N
MW371.86 g/mol
LogP4.39
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide (PubChem CID 7670329) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
PubChem CID7670329
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
SMILESCCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(Cl)cc1)O[C@@H](C)C2
InChIInChI=1S/C21H22ClNO3/c1-3-25-19-11-16-10-14(2)26-20(16)12-17(19)13-23-21(24)9-6-15-4-7-18(22)8-5-15/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,23,24)/b9-6+/t14-/m0/s1
InChIKeyIWEJAFYLHLUKIK-MRZGDXHCSA-N
XLogP4.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9400954
(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
CID 9399956
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
CID 9399848
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 8637495
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2,5-difluorobenzamide
CID 25478847
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide (CID 7670329) is (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide is CCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(Cl)cc1)O[C@@H](C)C2.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?
The InChIKey is IWEJAFYLHLUKIK-MRZGDXHCSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-3-25-19-11-16-10-14(2)26-20(16)12-17(19)13-23-21(24)9-6-15-4-7-18(22)8-5-15/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,23,24)/b9-6+/t14-/m0/s1.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide has a molecular weight of 371.86 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide is sourced from PubChem (CID 7670329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).