propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C18H21N2O7P — CID 175306102

IUPACpropyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N2O7P/c1-3-13-25-18(21)14(2)19-28(24,26-16-7-5-4-6-8-16)27-17-11-9-15(10-12-17)20(22)23/h4-12,14H,3,13H2,1-2H3,(H,19,24)
InChIKeyIMBHSIMHXYWBID-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.09
Rot. Bonds10

About propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 175306102) has the molecular formula C18H21N2O7P and a molecular weight of 408.35 g/mol. Its IUPAC name is propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID175306102
Molecular FormulaC18H21N2O7P
Molecular Weight408.35 g/mol
Exact Mass408.11
IUPAC Namepropyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCOC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N2O7P/c1-3-13-25-18(21)14(2)19-28(24,26-16-7-5-4-6-8-16)27-17-11-9-15(10-12-17)20(22)23/h4-12,14H,3,13H2,1-2H3,(H,19,24)
InChIKeyIMBHSIMHXYWBID-UHFFFAOYSA-N
XLogP4.09
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
[4-[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxyphenyl]-hydroxy-methylideneazanium
CID 157191496
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 167567204
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 58664005

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 175306102) is propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is IMBHSIMHXYWBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O7P/c1-3-13-25-18(21)14(2)19-28(24,26-16-7-5-4-6-8-16)27-17-11-9-15(10-12-17)20(22)23/h4-12,14H,3,13H2,1-2H3,(H,19,24).
What are the key properties of propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 408.35 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175306102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).