(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

C20H20BrNO3 — CID 42999789

IUPAC(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1ccccc1Br)OC(C)C2
InChIInChI=1S/C20H20BrNO3/c1-3-24-18-12-15-10-13(2)25-19(15)11-14(18)8-9-20(23)22-17-7-5-4-6-16(17)21/h4-9,11-13H,3,10H2,1-2H3,(H,22,23)/b9-8+
InChIKeyCRCCFCXKGGTRKX-CMDGGOBGSA-N
MW402.29 g/mol
LogP4.82
Rot. Bonds5

About (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (PubChem CID 42999789) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
PubChem CID42999789
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1ccccc1Br)OC(C)C2
InChIInChI=1S/C20H20BrNO3/c1-3-24-18-12-15-10-13(2)25-19(15)11-14(18)8-9-20(23)22-17-7-5-4-6-16(17)21/h4-9,11-13H,3,10H2,1-2H3,(H,22,23)/b9-8+
InChIKeyCRCCFCXKGGTRKX-CMDGGOBGSA-N
XLogP4.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.82
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

N-cyclopropyl-2-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]benzamide
CID 55333089
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
methyl 3-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]-4-methylbenzoate
CID 55339328
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999528
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141248
(E)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000049
N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 76858989
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 134026825

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (CID 42999789) is (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)Nc1ccccc1Br)OC(C)C2.
What is the InChIKey of (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The InChIKey is CRCCFCXKGGTRKX-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-3-24-18-12-15-10-13(2)25-19(15)11-14(18)8-9-20(23)22-17-7-5-4-6-16(17)21/h4-9,11-13H,3,10H2,1-2H3,(H,22,23)/b9-8+.
What are the key properties of (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide has a molecular weight of 402.29 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is sourced from PubChem (CID 42999789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).