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

C21H22FNO3 — CID 9399956

IUPAC(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1CNC(=O)/C=C/c1ccccc1F)O[C@@H](C)C2
InChIInChI=1S/C21H22FNO3/c1-3-25-19-11-16-10-14(2)26-20(16)12-17(19)13-23-21(24)9-8-15-6-4-5-7-18(15)22/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,23,24)/b9-8+/t14-/m0/s1
InChIKeyQLBSNIBETCSMNH-VFNNOXKTSA-N
MW355.41 g/mol
LogP3.88
Rot. Bonds6

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

(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 9399956) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID9399956
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1CNC(=O)/C=C/c1ccccc1F)O[C@@H](C)C2
InChIInChI=1S/C21H22FNO3/c1-3-25-19-11-16-10-14(2)26-20(16)12-17(19)13-23-21(24)9-8-15-6-4-5-7-18(15)22/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,23,24)/b9-8+/t14-/m0/s1
InChIKeyQLBSNIBETCSMNH-VFNNOXKTSA-N
XLogP3.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-chlorophenyl)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]prop-2-enamide
CID 7670329
(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
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8567071
N'-[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 55332311
(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
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2,5-difluorobenzamide
CID 25478847
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 55340934
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide (CID 9399956) is (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide is CCOc1cc2c(cc1CNC(=O)/C=C/c1ccccc1F)O[C@@H](C)C2.
What is the InChIKey of (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is QLBSNIBETCSMNH-VFNNOXKTSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-3-25-19-11-16-10-14(2)26-20(16)12-17(19)13-23-21(24)9-8-15-6-4-5-7-18(15)22/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,23,24)/b9-8+/t14-/m0/s1.
What are the key properties of (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide?
(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 355.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 9399956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).