2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid

C18H16O7 — CID 906124

IUPAC2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C18H16O7/c19-14(7-11-1-4-16-17(8-11)24-6-5-23-16)13-3-2-12(9-15(13)20)25-10-18(21)22/h1-4,8-9,20H,5-7,10H2,(H,21,22)
InChIKeySZOJQHJBERFLCU-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.05
Rot. Bonds6

About 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid

2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid (PubChem CID 906124) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid
PubChem CID906124
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCO3)c(O)c1
InChIInChI=1S/C18H16O7/c19-14(7-11-1-4-16-17(8-11)24-6-5-23-16)13-3-2-12(9-15(13)20)25-10-18(21)22/h1-4,8-9,20H,5-7,10H2,(H,21,22)
InChIKeySZOJQHJBERFLCU-UHFFFAOYSA-N
XLogP2.05
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 4001266
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 18159237
2-[4-[2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)ethyl]phenoxy]acetic acid
CID 119255550
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetate
CID 7081819
2-[4-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)phenoxy]acetic acid
CID 12669108
[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 3803425
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370724
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370725
1-[2-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-2-phenylethanone
CID 91871428
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 18155389
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid (CID 906124) is 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid is O=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCO3)c(O)c1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid?
The InChIKey is SZOJQHJBERFLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c19-14(7-11-1-4-16-17(8-11)24-6-5-23-16)13-3-2-12(9-15(13)20)25-10-18(21)22/h1-4,8-9,20H,5-7,10H2,(H,21,22).
What are the key properties of 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid?
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid has a molecular weight of 344.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3-hydroxyphenoxy]acetic acid is sourced from PubChem (CID 906124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).