cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide

C35H43N2O4P — CID 171830519

IUPACcyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide
SMILESC1CCC1.CNC(=O)C(CC(=O)c1c(C)cc(C)c(C(=O)P(c2ccccc2)c2ccccc2)c1C)N1CCOCC1
InChIInChI=1S/C31H35N2O4P.C4H8/c1-21-19-22(2)29(31(36)38(24-11-7-5-8-12-24)25-13-9-6-10-14-25)23(3)28(21)27(34)20-26(30(35)32-4)33-15-17-37-18-16-33;1-2-4-3-1/h5-14,19,26H,15-18,20H2,1-4H3,(H,32,35);1-4H2
InChIKeyVCDQDDASZXQYIB-UHFFFAOYSA-N
MW586.71 g/mol
LogP5.46
Rot. Bonds9

About cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide

cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide (PubChem CID 171830519) has the molecular formula C35H43N2O4P and a molecular weight of 586.71 g/mol. Its IUPAC name is cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

Compound Namecyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide
PubChem CID171830519
Molecular FormulaC35H43N2O4P
Molecular Weight586.71 g/mol
Exact Mass586.30
IUPAC Namecyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide
SMILESC1CCC1.CNC(=O)C(CC(=O)c1c(C)cc(C)c(C(=O)P(c2ccccc2)c2ccccc2)c1C)N1CCOCC1
InChIInChI=1S/C31H35N2O4P.C4H8/c1-21-19-22(2)29(31(36)38(24-11-7-5-8-12-24)25-13-9-6-10-14-25)23(3)28(21)27(34)20-26(30(35)32-4)33-15-17-37-18-16-33;1-2-4-3-1/h5-14,19,26H,15-18,20H2,1-4H3,(H,32,35);1-4H2
InChIKeyVCDQDDASZXQYIB-UHFFFAOYSA-N
XLogP5.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide?
The IUPAC name of cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide (CID 171830519) is cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide.
What is the SMILES notation for cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide?
The canonical SMILES for cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide is C1CCC1.CNC(=O)C(CC(=O)c1c(C)cc(C)c(C(=O)P(c2ccccc2)c2ccccc2)c1C)N1CCOCC1.
What is the InChIKey of cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide?
The InChIKey is VCDQDDASZXQYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N2O4P.C4H8/c1-21-19-22(2)29(31(36)38(24-11-7-5-8-12-24)25-13-9-6-10-14-25)23(3)28(21)27(34)20-26(30(35)32-4)33-15-17-37-18-16-33;1-2-4-3-1/h5-14,19,26H,15-18,20H2,1-4H3,(H,32,35);1-4H2.
What are the key properties of cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide?
cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide has a molecular weight of 586.71 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;4-(3-diphenylphosphanylcarbonyl-2,4,6-trimethylphenyl)-N-methyl-2-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 171830519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).