(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C22H24FNO4 — CID 9400954

IUPAC(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(OC)c(F)c1)O[C@@H](C)C2
InChIInChI=1S/C22H24FNO4/c1-4-27-20-11-16-9-14(2)28-21(16)12-17(20)13-24-22(25)8-6-15-5-7-19(26-3)18(23)10-15/h5-8,10-12,14H,4,9,13H2,1-3H3,(H,24,25)/b8-6+/t14-/m0/s1
InChIKeyFBMGPXYCOPBHMJ-OWNNVSBGSA-N
MW385.44 g/mol
LogP3.89
Rot. Bonds7

About (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 9400954) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID9400954
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(OC)c(F)c1)O[C@@H](C)C2
InChIInChI=1S/C22H24FNO4/c1-4-27-20-11-16-9-14(2)28-21(16)12-17(20)13-24-22(25)8-6-15-5-7-19(26-3)18(23)10-15/h5-8,10-12,14H,4,9,13H2,1-3H3,(H,24,25)/b8-6+/t14-/m0/s1
InChIKeyFBMGPXYCOPBHMJ-OWNNVSBGSA-N
XLogP3.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-methoxyphenyl)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-(2-fluorophenyl)prop-2-enamide
CID 9399956
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2,5-difluorobenzamide
CID 25478847
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 18118380
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
5-bromo-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-fluorobenzamide
CID 9400290
(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
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 17432920
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200

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-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (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) is (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is CCOc1cc2c(cc1CNC(=O)/C=C/c1ccc(OC)c(F)c1)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-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is FBMGPXYCOPBHMJ-OWNNVSBGSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-4-27-20-11-16-9-14(2)28-21(16)12-17(20)13-24-22(25)8-6-15-5-7-19(26-3)18(23)10-15/h5-8,10-12,14H,4,9,13H2,1-3H3,(H,24,25)/b8-6+/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-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 385.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9400954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).