benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate

C28H28NO5P — CID 134929549

IUPACbenzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate
SMILESCC1(C)COP(=O)(C(NC(=O)OCc2ccccc2)c2c3ccccc3cc3ccccc23)OC1
InChIInChI=1S/C28H28NO5P/c1-28(2)18-33-35(31,34-19-28)26(29-27(30)32-17-20-10-4-3-5-11-20)25-23-14-8-6-12-21(23)16-22-13-7-9-15-24(22)25/h3-16,26H,17-19H2,1-2H3,(H,29,30)
InChIKeyBHRFJZOREPEVFJ-UHFFFAOYSA-N
MW489.51 g/mol
LogP7.18
Rot. Bonds5

About benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate

benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate (PubChem CID 134929549) has the molecular formula C28H28NO5P and a molecular weight of 489.51 g/mol. Its IUPAC name is benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate
PubChem CID134929549
Molecular FormulaC28H28NO5P
Molecular Weight489.51 g/mol
Exact Mass489.17
IUPAC Namebenzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate
SMILESCC1(C)COP(=O)(C(NC(=O)OCc2ccccc2)c2c3ccccc3cc3ccccc23)OC1
InChIInChI=1S/C28H28NO5P/c1-28(2)18-33-35(31,34-19-28)26(29-27(30)32-17-20-10-4-3-5-11-20)25-23-14-8-6-12-21(23)16-22-13-7-9-15-24(22)25/h3-16,26H,17-19H2,1-2H3,(H,29,30)
InChIKeyBHRFJZOREPEVFJ-UHFFFAOYSA-N
XLogP7.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate?
The IUPAC name of benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate (CID 134929549) is benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate is CC1(C)COP(=O)(C(NC(=O)OCc2ccccc2)c2c3ccccc3cc3ccccc23)OC1.
What is the InChIKey of benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate?
The InChIKey is BHRFJZOREPEVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO5P/c1-28(2)18-33-35(31,34-19-28)26(29-27(30)32-17-20-10-4-3-5-11-20)25-23-14-8-6-12-21(23)16-22-13-7-9-15-24(22)25/h3-16,26H,17-19H2,1-2H3,(H,29,30).
What are the key properties of benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate?
benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate has a molecular weight of 489.51 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[anthracen-9-yl-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]carbamate is sourced from PubChem (CID 134929549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).