2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid

C14H15NO5 — CID 63746035

IUPAC2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C14H15NO5/c16-12-7-3-4-8-13(17)15(12)10-5-1-2-6-11(10)20-9-14(18)19/h1-2,5-6H,3-4,7-9H2,(H,18,19)
InChIKeyLICHDGRYXHNVHE-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.58
Rot. Bonds4

About 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid

2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid (PubChem CID 63746035) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid
PubChem CID63746035
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C14H15NO5/c16-12-7-3-4-8-13(17)15(12)10-5-1-2-6-11(10)20-9-14(18)19/h1-2,5-6H,3-4,7-9H2,(H,18,19)
InChIKeyLICHDGRYXHNVHE-UHFFFAOYSA-N
XLogP1.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-oxopiperidin-1-yl)phenoxy]acetic acid
CID 63746544
2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid
CID 62534780
2-[2-(azepan-1-yl)phenoxy]acetic acid
CID 79694156
2-[2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenoxy]acetic acid
CID 102689371
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[2-(3-ethylazetidin-1-yl)phenoxy]acetic acid
CID 79695506
2-[2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]phenoxy]acetic acid
CID 63745847
CID 131854846
CID 131854846
1-hydroxypyrrolidine-2,5-dione;2-phenoxyacetic acid
CID 175172730
2-[2-[(Z)-[(3Z)-3-[[2-(carboxymethoxy)phenyl]methylidene]-2-oxocyclohexylidene]methyl]phenoxy]acetic acid
CID 2166172
2-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]acetic acid
CID 117209716
1-(2-aminophenyl)azepane-2,7-dione
CID 43446671

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid (CID 63746035) is 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid is O=C(O)COc1ccccc1N1C(=O)CCCCC1=O.
What is the InChIKey of 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid?
The InChIKey is LICHDGRYXHNVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c16-12-7-3-4-8-13(17)15(12)10-5-1-2-6-11(10)20-9-14(18)19/h1-2,5-6H,3-4,7-9H2,(H,18,19).
What are the key properties of 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid?
2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,7-dioxoazepan-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 63746035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).