benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate

C23H22N3O9P — CID 14250016

IUPACbenzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
SMILESO=C(NCP(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C23H22N3O9P/c27-23(33-14-18-4-2-1-3-5-18)24-17-36(32,34-15-19-6-10-21(11-7-19)25(28)29)35-16-20-8-12-22(13-9-20)26(30)31/h1-13H,14-17H2,(H,24,27)
InChIKeyGRQNRKOKLSGERE-UHFFFAOYSA-N
MW515.42 g/mol
LogP5.31
Rot. Bonds12

About benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate

benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate (PubChem CID 14250016) has the molecular formula C23H22N3O9P and a molecular weight of 515.42 g/mol. Its IUPAC name is benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
PubChem CID14250016
Molecular FormulaC23H22N3O9P
Molecular Weight515.42 g/mol
Exact Mass515.11
IUPAC Namebenzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
SMILESO=C(NCP(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C23H22N3O9P/c27-23(33-14-18-4-2-1-3-5-18)24-17-36(32,34-15-19-6-10-21(11-7-19)25(28)29)35-16-20-8-12-22(13-9-20)26(30)31/h1-13H,14-17H2,(H,24,27)
InChIKeyGRQNRKOKLSGERE-UHFFFAOYSA-N
XLogP5.31
TPSA160.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
CID 15339931
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl N-(6-phosphonooxyhexyl)carbamate
CID 66606031
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 15458754
(4-nitrophenyl) N,N-bis[2-[[4-[bis[2-[(2-phenylacetyl)amino]ethyl]carbamoyloxy]phenyl]methoxycarbonylamino]ethyl]carbamate
CID 177483019

Frequently Asked Questions

What is the IUPAC name of benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate?
The IUPAC name of benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate (CID 14250016) is benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate.
What is the SMILES notation for benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate?
The canonical SMILES for benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate is O=C(NCP(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate?
The InChIKey is GRQNRKOKLSGERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3O9P/c27-23(33-14-18-4-2-1-3-5-18)24-17-36(32,34-15-19-6-10-21(11-7-19)25(28)29)35-16-20-8-12-22(13-9-20)26(30)31/h1-13H,14-17H2,(H,24,27).
What are the key properties of benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate?
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate has a molecular weight of 515.42 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate is sourced from PubChem (CID 14250016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).