diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate

C22H23N2O5P — CID 139081479

IUPACdiphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate
SMILESCOC(=O)NNC(=O)OC.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15OP.C4H8N2O4/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3(7)5-6-4(8)10-2/h1-15H;1-2H3,(H,5,7)(H,6,8)
InChIKeySQBPXONRRMIXPA-UHFFFAOYSA-N
MW426.41 g/mol
LogP2.94
Rot. Bonds3

About diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate

diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate (PubChem CID 139081479) has the molecular formula C22H23N2O5P and a molecular weight of 426.41 g/mol. Its IUPAC name is diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate.

Molecular Properties

Compound Namediphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate
PubChem CID139081479
Molecular FormulaC22H23N2O5P
Molecular Weight426.41 g/mol
Exact Mass426.13
IUPAC Namediphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate
SMILESCOC(=O)NNC(=O)OC.O=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15OP.C4H8N2O4/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3(7)5-6-4(8)10-2/h1-15H;1-2H3,(H,5,7)(H,6,8)
InChIKeySQBPXONRRMIXPA-UHFFFAOYSA-N
XLogP2.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphorylbenzene;terbium
CID 86595283
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
methyl 5-diphenylphosphorylpyridine-3-carboxylate
CID 177256610
methyl N-(phenylsulfanylamino)carbamate
CID 21160766
4-diphenylphosphoryl-N-[4-[(4-diphenylphosphorylbenzoyl)amino]phenyl]benzamide
CID 177476151
dichlorochromium;bis(diphenylphosphorylbenzene)
CID 23290734
diiodocobalt;bis(diphenylphosphorylbenzene)
CID 154702808
diphenylphosphorylbenzene;oxirene
CID 174881764
methoxymethane;[methyl(phenyl)phosphoryl]benzene
CID 90840778
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
2-[methoxy(phenyl)phosphoryl]prop-2-enoic acid
CID 15948085
methyl (2R)-2-diphenylphosphoryl-2-hydroxyacetate
CID 819526

Frequently Asked Questions

What is the IUPAC name of diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate?
The IUPAC name of diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate (CID 139081479) is diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate.
What is the SMILES notation for diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate?
The canonical SMILES for diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate is COC(=O)NNC(=O)OC.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate?
The InChIKey is SQBPXONRRMIXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15OP.C4H8N2O4/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9-3(7)5-6-4(8)10-2/h1-15H;1-2H3,(H,5,7)(H,6,8).
What are the key properties of diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate?
diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate has a molecular weight of 426.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate is sourced from PubChem (CID 139081479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).