ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate

C21H29N2O6P — CID 156835184

IUPACethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate
SMILESCC.CCC(CC)OC(=O)CNP(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N2O6P.C2H6/c1-3-16(4-2)25-19(22)14-20-28(26-17-8-6-5-7-9-17)27-18-12-10-15(11-13-18)21(23)24;1-2/h5-13,16,20H,3-4,14H2,1-2H3;1-2H3
InChIKeyADEVSTWRELOBFH-UHFFFAOYSA-N
MW436.45 g/mol
LogP5.63
Rot. Bonds11

About ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate

ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate (PubChem CID 156835184) has the molecular formula C21H29N2O6P and a molecular weight of 436.45 g/mol. Its IUPAC name is ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate.

Molecular Properties

Compound Nameethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate
PubChem CID156835184
Molecular FormulaC21H29N2O6P
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Nameethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate
SMILESCC.CCC(CC)OC(=O)CNP(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N2O6P.C2H6/c1-3-16(4-2)25-19(22)14-20-28(26-17-8-6-5-7-9-17)27-18-12-10-15(11-13-18)21(23)24;1-2/h5-13,16,20H,3-4,14H2,1-2H3;1-2H3
InChIKeyADEVSTWRELOBFH-UHFFFAOYSA-N
XLogP5.63
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate?
The IUPAC name of ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate (CID 156835184) is ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate.
What is the SMILES notation for ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate?
The canonical SMILES for ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate is CC.CCC(CC)OC(=O)CNP(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate?
The InChIKey is ADEVSTWRELOBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O6P.C2H6/c1-3-16(4-2)25-19(22)14-20-28(26-17-8-6-5-7-9-17)27-18-12-10-15(11-13-18)21(23)24;1-2/h5-13,16,20H,3-4,14H2,1-2H3;1-2H3.
What are the key properties of ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate?
ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate has a molecular weight of 436.45 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pentan-3-yl 2-[[(4-nitrophenoxy)-phenoxyphosphanyl]amino]acetate is sourced from PubChem (CID 156835184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).