4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide

C18H18BrNO3 — CID 92758303

IUPAC4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
SMILESCOc1ccc2c(c1)C[C@@H](CNC(=O)c1ccc(Br)c(C)c1)O2
InChIInChI=1S/C18H18BrNO3/c1-11-7-12(3-5-16(11)19)18(21)20-10-15-9-13-8-14(22-2)4-6-17(13)23-15/h3-8,15H,9-10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeySVOSSDOJOIVDRN-HNNXBMFYSA-N
MW376.25 g/mol
LogP3.50
Rot. Bonds4

About 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide

4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide (PubChem CID 92758303) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
PubChem CID92758303
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
SMILESCOc1ccc2c(c1)C[C@@H](CNC(=O)c1ccc(Br)c(C)c1)O2
InChIInChI=1S/C18H18BrNO3/c1-11-7-12(3-5-16(11)19)18(21)20-10-15-9-13-8-14(22-2)4-6-17(13)23-15/h3-8,15H,9-10H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeySVOSSDOJOIVDRN-HNNXBMFYSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]naphthalene-2-carboxamide
CID 92760795
N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 46704833
2,3,4,5,6-pentafluoro-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92760110
N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-nitrobenzamide
CID 92757776
3,4-dimethoxy-N-[[(2R)-5-phenoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 92767700
3-fluoro-N-[[(2R)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-(trifluoromethyl)benzamide
CID 92759603
(E)-N-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]but-2-enamide
CID 42656668
methyl 2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46090259
N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxyacetamide
CID 92757032
methyl 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085665
2-bromo-5-methoxy-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362326
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
The IUPAC name of 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide (CID 92758303) is 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide is COc1ccc2c(c1)C[C@@H](CNC(=O)c1ccc(Br)c(C)c1)O2.
What is the InChIKey of 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
The InChIKey is SVOSSDOJOIVDRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-11-7-12(3-5-16(11)19)18(21)20-10-15-9-13-8-14(22-2)4-6-17(13)23-15/h3-8,15H,9-10H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide?
4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide has a molecular weight of 376.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(2S)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 92758303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).