3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H23NO4 — CID 2932411

IUPAC3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO4/c25-22(20-18-11-12-19(28-18)21(20)23(26)27)24-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-21H,13-14H2,(H,24,25)(H,26,27)
InChIKeyGNMWHBAJTKJJEB-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.98
Rot. Bonds7

About 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2932411) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2932411
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO4/c25-22(20-18-11-12-19(28-18)21(20)23(26)27)24-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-21H,13-14H2,(H,24,25)(H,26,27)
InChIKeyGNMWHBAJTKJJEB-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2932411) is 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GNMWHBAJTKJJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c25-22(20-18-11-12-19(28-18)21(20)23(26)27)24-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-21H,13-14H2,(H,24,25)(H,26,27).
What are the key properties of 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diphenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2932411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).