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

C23H26N2O5 — CID 42999528

IUPAC(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cc(NC(C)=O)ccc1OC)OC(C)C2
InChIInChI=1S/C23H26N2O5/c1-5-29-21-12-17-10-14(2)30-22(17)11-16(21)6-9-23(27)25-19-13-18(24-15(3)26)7-8-20(19)28-4/h6-9,11-14H,5,10H2,1-4H3,(H,24,26)(H,25,27)/b9-6+
InChIKeyPIQVIOHMEXTCHR-RMKNXTFCSA-N
MW410.47 g/mol
LogP4.03
Rot. Bonds7

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

(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (PubChem CID 42999528) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
PubChem CID42999528
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cc(NC(C)=O)ccc1OC)OC(C)C2
InChIInChI=1S/C23H26N2O5/c1-5-29-21-12-17-10-14(2)30-22(17)11-16(21)6-9-23(27)25-19-13-18(24-15(3)26)7-8-20(19)28-4/h6-9,11-14H,5,10H2,1-4H3,(H,24,26)(H,25,27)/b9-6+
InChIKeyPIQVIOHMEXTCHR-RMKNXTFCSA-N
XLogP4.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000049
(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
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
methyl 3-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]-4-methylbenzoate
CID 55339328
(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
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-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9478071
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977026

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (CID 42999528) is (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)Nc1cc(NC(C)=O)ccc1OC)OC(C)C2.
What is the InChIKey of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
The InChIKey is PIQVIOHMEXTCHR-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-5-29-21-12-17-10-14(2)30-22(17)11-16(21)6-9-23(27)25-19-13-18(24-15(3)26)7-8-20(19)28-4/h6-9,11-14H,5,10H2,1-4H3,(H,24,26)(H,25,27)/b9-6+.
What are the key properties of (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide has a molecular weight of 410.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is sourced from PubChem (CID 42999528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).