5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C36H33N2O6P — CID 59810192

About 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 59810192) has the molecular formula C36H33N2O6P and a molecular weight of 620.64 g/mol. Its IUPAC name is 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• PubChem CID: 59810192
• Molecular Formula: C36H33N2O6P
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.21
• IUPAC Name: 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
• SMILES: O=C(c1ccc(Nc2ccc(CP(=O)(OCc3ccccc3)OCc3ccccc3)cc2)cc1)c1ccc2n1CCC2C(=O)O
• InChI: InChI=1S/C36H33N2O6P/c39-35(34-20-19-33-32(36(40)41)21-22-38(33)34)29-13-17-31(18-14-29)37-30-15-11-28(12-16-30)25-45(42,43-23-26-7-3-1-4-8-26)44-24-27-9-5-2-6-10-27/h1-20,32,37H,21-25H2,(H,40,41)
• InChIKey: VGXBBNSWLOYQCG-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 106.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

The IUPAC name of 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 59810192) is 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

What is the SMILES notation for 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

The canonical SMILES for 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is O=C(c1ccc(Nc2ccc(CP(=O)(OCc3ccccc3)OCc3ccccc3)cc2)cc1)c1ccc2n1CCC2C(=O)O.

What is the InChIKey of 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

The InChIKey is VGXBBNSWLOYQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2O6P/c39-35(34-20-19-33-32(36(40)41)21-22-38(33)34)29-13-17-31(18-14-29)37-30-15-11-28(12-16-30)25-45(42,43-23-26-7-3-1-4-8-26)44-24-27-9-5-2-6-10-27/h1-20,32,37H,21-25H2,(H,40,41).

What are the key properties of 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?

5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 620.64 g/mol, XLogP of 8.16, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 59810192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).