(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide

C20H18F3NO4 — CID 43034371

IUPAC(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1cc2c(cc1/C=C/C(=O)Nc1ccccc1OC(F)(F)F)OC(C)C2
InChIInChI=1S/C20H18F3NO4/c1-12-9-14-11-17(26-2)13(10-18(14)27-12)7-8-19(25)24-15-5-3-4-6-16(15)28-20(21,22)23/h3-8,10-12H,9H2,1-2H3,(H,24,25)/b8-7+
InChIKeyOXJRGMJDDNHXCS-BQYQJAHWSA-N
MW393.36 g/mol
LogP4.57
Rot. Bonds5

About (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 43034371) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID43034371
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1cc2c(cc1/C=C/C(=O)Nc1ccccc1OC(F)(F)F)OC(C)C2
InChIInChI=1S/C20H18F3NO4/c1-12-9-14-11-17(26-2)13(10-18(14)27-12)7-8-19(25)24-15-5-3-4-6-16(15)28-20(21,22)23/h3-8,10-12H,9H2,1-2H3,(H,24,25)/b8-7+
InChIKeyOXJRGMJDDNHXCS-BQYQJAHWSA-N
XLogP4.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999528
[(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
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
N-cyclopropyl-2-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]benzamide
CID 55333089
(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-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000049
(E)-3-(3-methoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 16572166
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-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
(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
(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enenitrile
CID 115350048

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide (CID 43034371) is (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide is COc1cc2c(cc1/C=C/C(=O)Nc1ccccc1OC(F)(F)F)OC(C)C2.
What is the InChIKey of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is OXJRGMJDDNHXCS-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-12-9-14-11-17(26-2)13(10-18(14)27-12)7-8-19(25)24-15-5-3-4-6-16(15)28-20(21,22)23/h3-8,10-12H,9H2,1-2H3,(H,24,25)/b8-7+.
What are the key properties of (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 393.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 43034371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).