4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid

C20H21NO5 — CID 45423782

IUPAC4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid
SMILESCC1(C)Cc2cccc(OCC(=O)NCc3ccc(C(=O)O)cc3)c2O1
InChIInChI=1S/C20H21NO5/c1-20(2)10-15-4-3-5-16(18(15)26-20)25-12-17(22)21-11-13-6-8-14(9-7-13)19(23)24/h3-9H,10-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQIAJZUFJHSKPNP-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.79
Rot. Bonds6

About 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid

4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid (PubChem CID 45423782) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid
PubChem CID45423782
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid
SMILESCC1(C)Cc2cccc(OCC(=O)NCc3ccc(C(=O)O)cc3)c2O1
InChIInChI=1S/C20H21NO5/c1-20(2)10-15-4-3-5-16(18(15)26-20)25-12-17(22)21-11-13-6-8-14(9-7-13)19(23)24/h3-9H,10-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQIAJZUFJHSKPNP-UHFFFAOYSA-N
XLogP2.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8588775
3-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzamide
CID 33093596
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5217542
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 30822680
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]acetamide
CID 55638698
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(2,5-dimethylfuran-3-yl)methyl]acetamide
CID 56765570
N-[(2-chlorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 9165272
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]ethyl-dimethylazanium
CID 7858818
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 30178068
4-(acetamidomethyl)-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]benzamide
CID 39284743

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid (CID 45423782) is 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid is CC1(C)Cc2cccc(OCC(=O)NCc3ccc(C(=O)O)cc3)c2O1.
What is the InChIKey of 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid?
The InChIKey is QIAJZUFJHSKPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-20(2)10-15-4-3-5-16(18(15)26-20)25-12-17(22)21-11-13-6-8-14(9-7-13)19(23)24/h3-9H,10-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid?
4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 45423782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).