N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide

C28H28FNO6 — CID 42452171

IUPACN-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc(OC)c1OC
InChIInChI=1S/C28H28FNO6/c1-15-8-18-10-20(14-30-28(32)19-12-24(33-3)27(35-5)25(13-19)34-4)36-26(18)22(9-15)21-11-17(16(2)31)6-7-23(21)29/h6-9,11-13,20H,10,14H2,1-5H3,(H,30,32)/t20-/m0/s1
InChIKeyFVYNPLFVAXADEC-FQEVSTJZSA-N
MW493.53 g/mol
LogP4.76
Rot. Bonds8

About N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide

N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide (PubChem CID 42452171) has the molecular formula C28H28FNO6 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
PubChem CID42452171
Molecular FormulaC28H28FNO6
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC NameN-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc(OC)c1OC
InChIInChI=1S/C28H28FNO6/c1-15-8-18-10-20(14-30-28(32)19-12-24(33-3)27(35-5)25(13-19)34-4)36-26(18)22(9-15)21-11-17(16(2)31)6-7-23(21)29/h6-9,11-13,20H,10,14H2,1-5H3,(H,30,32)/t20-/m0/s1
InChIKeyFVYNPLFVAXADEC-FQEVSTJZSA-N
XLogP4.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3,6-trifluorobenzamide
CID 45214747
N-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-fluorobenzamide
CID 26348720
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-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-[[(2R)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 26277920
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-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,3-thiazole-5-carboxamide
CID 45214650
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 26278820
(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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide (CID 42452171) is N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC[C@@H]2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)cc(OC)c1OC.
What is the InChIKey of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is FVYNPLFVAXADEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H28FNO6/c1-15-8-18-10-20(14-30-28(32)19-12-24(33-3)27(35-5)25(13-19)34-4)36-26(18)22(9-15)21-11-17(16(2)31)6-7-23(21)29/h6-9,11-13,20H,10,14H2,1-5H3,(H,30,32)/t20-/m0/s1.
What are the key properties of N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide?
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 493.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 42452171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).