(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide

C26H23FN2O3 — CID 45172635

IUPAC(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)/C=C/c2ccccn2)C3)c1
InChIInChI=1S/C26H23FN2O3/c1-16-11-19-13-21(15-29-25(31)9-7-20-5-3-4-10-28-20)32-26(19)23(12-16)22-14-18(17(2)30)6-8-24(22)27/h3-12,14,21H,13,15H2,1-2H3,(H,29,31)/b9-7+
InChIKeyDEAMXUJZEKTMIQ-VQHVLOKHSA-N
MW430.48 g/mol
LogP4.53
Rot. Bonds6

About (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide

(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide (PubChem CID 45172635) has the molecular formula C26H23FN2O3 and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
PubChem CID45172635
Molecular FormulaC26H23FN2O3
Molecular Weight430.48 g/mol
Exact Mass430.17
IUPAC Name(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)/C=C/c2ccccn2)C3)c1
InChIInChI=1S/C26H23FN2O3/c1-16-11-19-13-21(15-29-25(31)9-7-20-5-3-4-10-28-20)32-26(19)23(12-16)22-14-18(17(2)30)6-8-24(22)27/h3-12,14,21H,13,15H2,1-2H3,(H,29,31)/b9-7+
InChIKeyDEAMXUJZEKTMIQ-VQHVLOKHSA-N
XLogP4.53
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.53
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

N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 26348720
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
CID 42430380
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,4,4-trifluorobutanamide
CID 42430381
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 26278820
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide
CID 45214747
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 45181249
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylbenzamide
CID 42164534
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45220704
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 42452171
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 26277920
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 135914434
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 45214650

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide (CID 45172635) is (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)/C=C/c2ccccn2)C3)c1.
What is the InChIKey of (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
The InChIKey is DEAMXUJZEKTMIQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C26H23FN2O3/c1-16-11-19-13-21(15-29-25(31)9-7-20-5-3-4-10-28-20)32-26(19)23(12-16)22-14-18(17(2)30)6-8-24(22)27/h3-12,14,21H,13,15H2,1-2H3,(H,29,31)/b9-7+.
What are the key properties of (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide?
(E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide has a molecular weight of 430.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 45172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).