3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid

C19H17NO5 — CID 120532801

IUPAC3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1cc2c(ccc3ccccc32)o1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C19H17NO5/c21-17(20-19(18(22)23)7-8-24-11-19)10-13-9-15-14-4-2-1-3-12(14)5-6-16(15)25-13/h1-6,9H,7-8,10-11H2,(H,20,21)(H,22,23)
InChIKeyCCJCZNPVSDTPSO-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.49
Rot. Bonds4

About 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid

3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid (PubChem CID 120532801) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid
PubChem CID120532801
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1cc2c(ccc3ccccc32)o1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C19H17NO5/c21-17(20-19(18(22)23)7-8-24-11-19)10-13-9-15-14-4-2-1-3-12(14)5-6-16(15)25-13/h1-6,9H,7-8,10-11H2,(H,20,21)(H,22,23)
InChIKeyCCJCZNPVSDTPSO-UHFFFAOYSA-N
XLogP2.49
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid (CID 120532801) is 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid is O=C(Cc1cc2c(ccc3ccccc32)o1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid?
The InChIKey is CCJCZNPVSDTPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c21-17(20-19(18(22)23)7-8-24-11-19)10-13-9-15-14-4-2-1-3-12(14)5-6-16(15)25-13/h1-6,9H,7-8,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid?
3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzo[e][1]benzofuran-2-ylacetyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 120532801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).