2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid

C18H16O6 — CID 70535854

IUPAC2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid
SMILESCC(OC(=O)Cc1ccc2c(c1)Oc1ccccc1CO2)C(=O)O
InChIInChI=1S/C18H16O6/c1-11(18(20)21)23-17(19)9-12-6-7-15-16(8-12)24-14-5-3-2-4-13(14)10-22-15/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyLXVOJJFHJFQBAD-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.93
Rot. Bonds4

About 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid

2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid (PubChem CID 70535854) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid.

Molecular Properties

Compound Name2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid
PubChem CID70535854
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid
SMILESCC(OC(=O)Cc1ccc2c(c1)Oc1ccccc1CO2)C(=O)O
InChIInChI=1S/C18H16O6/c1-11(18(20)21)23-17(19)9-12-6-7-15-16(8-12)24-14-5-3-2-4-13(14)10-22-15/h2-8,11H,9-10H2,1H3,(H,20,21)
InChIKeyLXVOJJFHJFQBAD-UHFFFAOYSA-N
XLogP2.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324218
ethyl 2-(5,6-dihydrobenzo[b][1]benzoxepin-3-yl)acetate
CID 13134780
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904659
propan-2-yl 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;hydrochloride
CID 175674397
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 42900917
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904588
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid?
The IUPAC name of 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid (CID 70535854) is 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid.
What is the SMILES notation for 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid?
The canonical SMILES for 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid is CC(OC(=O)Cc1ccc2c(c1)Oc1ccccc1CO2)C(=O)O.
What is the InChIKey of 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid?
The InChIKey is LXVOJJFHJFQBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-11(18(20)21)23-17(19)9-12-6-7-15-16(8-12)24-14-5-3-2-4-13(14)10-22-15/h2-8,11H,9-10H2,1H3,(H,20,21).
What are the key properties of 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid?
2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6H-benzo[b][1,4]benzodioxepin-2-yl)acetyl]oxypropanoic acid is sourced from PubChem (CID 70535854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).