2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid

C23H25N3O9 — CID 173184958

IUPAC2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
SMILESCCOC(=O)COc1cc(OCC(=O)O)ccc1C(=O)CN1C=C2C=CC(C(N)=NO)C(=O)C2C1
InChIInChI=1S/C23H25N3O9/c1-2-33-21(30)12-35-19-7-14(34-11-20(28)29)4-6-15(19)18(27)10-26-8-13-3-5-16(23(24)25-32)22(31)17(13)9-26/h3-8,16-17,32H,2,9-12H2,1H3,(H2,24,25)(H,28,29)
InChIKeyYQWKFYLOQXWKNC-UHFFFAOYSA-N
MW487.47 g/mol
LogP0.59
Rot. Bonds11

About 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid

2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid (PubChem CID 173184958) has the molecular formula C23H25N3O9 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
PubChem CID173184958
Molecular FormulaC23H25N3O9
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid
SMILESCCOC(=O)COc1cc(OCC(=O)O)ccc1C(=O)CN1C=C2C=CC(C(N)=NO)C(=O)C2C1
InChIInChI=1S/C23H25N3O9/c1-2-33-21(30)12-35-19-7-14(34-11-20(28)29)4-6-15(19)18(27)10-26-8-13-3-5-16(23(24)25-32)22(31)17(13)9-26/h3-8,16-17,32H,2,9-12H2,1H3,(H2,24,25)(H,28,29)
InChIKeyYQWKFYLOQXWKNC-UHFFFAOYSA-N
XLogP0.59
TPSA178.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid (CID 173184958) is 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid is CCOC(=O)COc1cc(OCC(=O)O)ccc1C(=O)CN1C=C2C=CC(C(N)=NO)C(=O)C2C1.
What is the InChIKey of 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
The InChIKey is YQWKFYLOQXWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O9/c1-2-33-21(30)12-35-19-7-14(34-11-20(28)29)4-6-15(19)18(27)10-26-8-13-3-5-16(23(24)25-32)22(31)17(13)9-26/h3-8,16-17,32H,2,9-12H2,1H3,(H2,24,25)(H,28,29).
What are the key properties of 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid?
2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid has a molecular weight of 487.47 g/mol, XLogP of 0.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxy-2-oxoethoxy)-4-[2-[6-(N'-hydroxycarbamimidoyl)-7-oxo-6,7a-dihydro-1H-isoindol-2-yl]acetyl]phenoxy]acetic acid is sourced from PubChem (CID 173184958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).