2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid

C17H16O5 — CID 167810610

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H16O5/c18-17(19)11-22-14-5-2-1-4-13(14)12-6-7-15-16(10-12)21-9-3-8-20-15/h1-2,4-7,10H,3,8-9,11H2,(H,18,19)
InChIKeyBCAXONGDRSWBSA-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.98
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid (PubChem CID 167810610) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
PubChem CID167810610
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H16O5/c18-17(19)11-22-14-5-2-1-4-13(14)12-6-7-15-16(10-12)21-9-3-8-20-15/h1-2,4-7,10H,3,8-9,11H2,(H,18,19)
InChIKeyBCAXONGDRSWBSA-UHFFFAOYSA-N
XLogP2.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-naphthalen-2-ylphenoxy)acetic acid
CID 139923485
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
1-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]ethanone
CID 140911943
2-[4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy]acetic acid
CID 4184413
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazol-1-yl]acetic acid
CID 82306789
6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide
CID 26259289
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxylic acid
CID 63798374
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670
2-[2-[3-(3-tritylphenyl)phenyl]phenoxy]acetic acid
CID 70229281
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-naphthalen-1-yloxyacetamide
CID 7860156
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-nitrophenoxy)ethanone
CID 9013412
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid (CID 167810610) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid is O=C(O)COc1ccccc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid?
The InChIKey is BCAXONGDRSWBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c18-17(19)11-22-14-5-2-1-4-13(14)12-6-7-15-16(10-12)21-9-3-8-20-15/h1-2,4-7,10H,3,8-9,11H2,(H,18,19).
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid has a molecular weight of 300.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenoxy]acetic acid is sourced from PubChem (CID 167810610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).