4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate

C31H32NO7P — CID 118234152

IUPAC4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
SMILESC=CC(=O)NCCOC(=O)CCC(=O)OCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H32NO7P/c1-4-27(33)32-17-18-38-28(34)15-16-29(35)39-21-24-19-22(2)30(23(3)20-24)31(36)40(37,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h4-14,19-20H,1,15-18,21H2,2-3H3,(H,32,33)
InChIKeyNSTKRSASQMPQQM-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.13
Rot. Bonds13

About 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate

4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate (PubChem CID 118234152) has the molecular formula C31H32NO7P and a molecular weight of 561.57 g/mol. Its IUPAC name is 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
PubChem CID118234152
Molecular FormulaC31H32NO7P
Molecular Weight561.57 g/mol
Exact Mass561.19
IUPAC Name4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
SMILESC=CC(=O)NCCOC(=O)CCC(=O)OCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C31H32NO7P/c1-4-27(33)32-17-18-38-28(34)15-16-29(35)39-21-24-19-22(2)30(23(3)20-24)31(36)40(37,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h4-14,19-20H,1,15-18,21H2,2-3H3,(H,32,33)
InChIKeyNSTKRSASQMPQQM-UHFFFAOYSA-N
XLogP4.13
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
The IUPAC name of 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate (CID 118234152) is 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate.
What is the SMILES notation for 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
The canonical SMILES for 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate is C=CC(=O)NCCOC(=O)CCC(=O)OCc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
The InChIKey is NSTKRSASQMPQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32NO7P/c1-4-27(33)32-17-18-38-28(34)15-16-29(35)39-21-24-19-22(2)30(23(3)20-24)31(36)40(37,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h4-14,19-20H,1,15-18,21H2,2-3H3,(H,32,33).
What are the key properties of 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate?
4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate has a molecular weight of 561.57 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyl] 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate is sourced from PubChem (CID 118234152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).