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

C20H20N2O5 — CID 9410925

IUPAC(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1)O[C@@H](C)C2
InChIInChI=1S/C20H20N2O5/c1-3-26-18-11-15-9-13(2)27-19(15)10-14(18)7-8-20(23)21-16-5-4-6-17(12-16)22(24)25/h4-8,10-13H,3,9H2,1-2H3,(H,21,23)/b8-7+/t13-/m0/s1
InChIKeyAUNMLOQVEIZIHW-GWJCSSMESA-N
MW368.39 g/mol
LogP3.97
Rot. Bonds6

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

(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 9410925) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
PubChem CID9410925
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1)O[C@@H](C)C2
InChIInChI=1S/C20H20N2O5/c1-3-26-18-11-15-9-13(2)27-19(15)10-14(18)7-8-20(23)21-16-5-4-6-17(12-16)22(24)25/h4-8,10-13H,3,9H2,1-2H3,(H,21,23)/b8-7+/t13-/m0/s1
InChIKeyAUNMLOQVEIZIHW-GWJCSSMESA-N
XLogP3.97
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000158
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781
N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-3-nitrobenzamide
CID 41156153
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141248
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999528
5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide
CID 72689351
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 55395246

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide (CID 9410925) is (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1)O[C@@H](C)C2.
What is the InChIKey of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is AUNMLOQVEIZIHW-GWJCSSMESA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-26-18-11-15-9-13(2)27-19(15)10-14(18)7-8-20(23)21-16-5-4-6-17(12-16)22(24)25/h4-8,10-13H,3,9H2,1-2H3,(H,21,23)/b8-7+/t13-/m0/s1.
What are the key properties of (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 9410925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).