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

C36H33N2O6P — CID 59810192

IUPAC5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccc(Nc2ccc(CP(=O)(OCc3ccccc3)OCc3ccccc3)cc2)cc1)c1ccc2n1CCC2C(=O)O
InChIInChI=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)
InChIKeyVGXBBNSWLOYQCG-UHFFFAOYSA-N
MW620.64 g/mol
LogP8.16
Rot. Bonds13

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 Name5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID59810192
Molecular FormulaC36H33N2O6P
Molecular Weight620.64 g/mol
Exact Mass620.21
IUPAC Name5-[4-[4-[bis(phenylmethoxy)phosphorylmethyl]anilino]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESO=C(c1ccc(Nc2ccc(CP(=O)(OCc3ccccc3)OCc3ccccc3)cc2)cc1)c1ccc2n1CCC2C(=O)O
InChIInChI=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)
InChIKeyVGXBBNSWLOYQCG-UHFFFAOYSA-N
XLogP8.16
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).