methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate

C21H27N2O7P — CID 21211032

IUPACmethyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H27N2O7P/c1-14(2)29-31(27,30-15(3)4)20(17-7-6-8-19(13-17)23(25)26)22-18-11-9-16(10-12-18)21(24)28-5/h6-15,20,22H,1-5H3
InChIKeyMWNNWCSLNYITCC-UHFFFAOYSA-N
MW450.43 g/mol
LogP5.54
Rot. Bonds10

About methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate

methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate (PubChem CID 21211032) has the molecular formula C21H27N2O7P and a molecular weight of 450.43 g/mol. Its IUPAC name is methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
PubChem CID21211032
Molecular FormulaC21H27N2O7P
Molecular Weight450.43 g/mol
Exact Mass450.16
IUPAC Namemethyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(c2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C21H27N2O7P/c1-14(2)29-31(27,30-15(3)4)20(17-7-6-8-19(13-17)23(25)26)22-18-11-9-16(10-12-18)21(24)28-5/h6-15,20,22H,1-5H3
InChIKeyMWNNWCSLNYITCC-UHFFFAOYSA-N
XLogP5.54
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2878486
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
N-[di(propan-2-yloxy)phosphoryl-(4-fluorophenyl)methyl]-3-nitroaniline
CID 21210975
(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
CID 2313843
methyl 4-[[di(propan-2-yloxy)phosphoryl-(2-methoxyphenyl)methyl]amino]benzoate
CID 21210999
N-[[4-(dimethylamino)phenyl]-di(propan-2-yloxy)phosphorylmethyl]-3-nitroaniline
CID 4218366
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[3-methoxy-1-(4-nitrobenzoyl)oxypropyl]benzoate
CID 166705812
4-N-[(S)-di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 95091760

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate?
The IUPAC name of methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate (CID 21211032) is methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate?
The canonical SMILES for methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate is COC(=O)c1ccc(NC(c2cccc([N+](=O)[O-])c2)P(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate?
The InChIKey is MWNNWCSLNYITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O7P/c1-14(2)29-31(27,30-15(3)4)20(17-7-6-8-19(13-17)23(25)26)22-18-11-9-16(10-12-18)21(24)28-5/h6-15,20,22H,1-5H3.
What are the key properties of methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate?
methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate has a molecular weight of 450.43 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21211032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).