2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid

C16H19NO5 — CID 18351708

IUPAC2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
SMILESCC(=O)NCc1c(C(C)C)oc2c(OCC(=O)O)cccc12
InChIInChI=1S/C16H19NO5/c1-9(2)15-12(7-17-10(3)18)11-5-4-6-13(16(11)22-15)21-8-14(19)20/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWWQGCCKHNPPBPX-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.66
Rot. Bonds6

About 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 18351708) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID18351708
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
SMILESCC(=O)NCc1c(C(C)C)oc2c(OCC(=O)O)cccc12
InChIInChI=1S/C16H19NO5/c1-9(2)15-12(7-17-10(3)18)11-5-4-6-13(16(11)22-15)21-8-14(19)20/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWWQGCCKHNPPBPX-UHFFFAOYSA-N
XLogP2.66
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(acetamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351746
actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
CID 20708348
methyl 2-[[3-[(2-phenylethylsulfonylamino)methyl]-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetate
CID 15463513
2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid
CID 54696938
2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91562799
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 15908545
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
CID 54205343
N-[(2,6-dimethoxyphenyl)methyl]acetamide
CID 18718180
2-[[3-[2-(1,1-diphenylethylsulfanyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 11374965
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
2-(6-acetyl-5-hydroxynaphthalen-1-yl)oxyacetic acid
CID 23318370

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid (CID 18351708) is 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid is CC(=O)NCc1c(C(C)C)oc2c(OCC(=O)O)cccc12.
What is the InChIKey of 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is WWQGCCKHNPPBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9(2)15-12(7-17-10(3)18)11-5-4-6-13(16(11)22-15)21-8-14(19)20/h4-6,9H,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 305.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 18351708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).