6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

C27H27N2O4P — CID 68519667

IUPAC6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(N2CCCC2=O)C=CC1(N1CCCC1=O)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N2O4P/c30-24-13-7-17-28(24)20-15-16-27(23(19-20)26(32)33,29-18-8-14-25(29)31)34(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,15-16,19,23H,7-8,13-14,17-18H2,(H,32,33)
InChIKeyDGTZXYPVLZGELN-UHFFFAOYSA-N
MW474.50 g/mol
LogP3.21
Rot. Bonds6

About 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 68519667) has the molecular formula C27H27N2O4P and a molecular weight of 474.50 g/mol. Its IUPAC name is 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID68519667
Molecular FormulaC27H27N2O4P
Molecular Weight474.50 g/mol
Exact Mass474.17
IUPAC Name6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(N2CCCC2=O)C=CC1(N1CCCC1=O)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27N2O4P/c30-24-13-7-17-28(24)20-15-16-27(23(19-20)26(32)33,29-18-8-14-25(29)31)34(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,15-16,19,23H,7-8,13-14,17-18H2,(H,32,33)
InChIKeyDGTZXYPVLZGELN-UHFFFAOYSA-N
XLogP3.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 68519667) is 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(N2CCCC2=O)C=CC1(N1CCCC1=O)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DGTZXYPVLZGELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N2O4P/c30-24-13-7-17-28(24)20-15-16-27(23(19-20)26(32)33,29-18-8-14-25(29)31)34(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,15-16,19,23H,7-8,13-14,17-18H2,(H,32,33).
What are the key properties of 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 474.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diphenylphosphanyl-3,6-bis(2-oxopyrrolidin-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 68519667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).