ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate

C17H18Cl2NO5P — CID 88812468

IUPACethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate
SMILESCCOC(=O)CNCP(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C17H18Cl2NO5P/c1-2-23-17(21)11-20-12-26(22,24-15-7-3-5-13(18)9-15)25-16-8-4-6-14(19)10-16/h3-10,20H,2,11-12H2,1H3
InChIKeyUEDADVUKDBXDHH-UHFFFAOYSA-N
MW418.21 g/mol
LogP4.75
Rot. Bonds9

About ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate

ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate (PubChem CID 88812468) has the molecular formula C17H18Cl2NO5P and a molecular weight of 418.21 g/mol. Its IUPAC name is ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate
PubChem CID88812468
Molecular FormulaC17H18Cl2NO5P
Molecular Weight418.21 g/mol
Exact Mass417.03
IUPAC Nameethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate
SMILESCCOC(=O)CNCP(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1
InChIInChI=1S/C17H18Cl2NO5P/c1-2-23-17(21)11-20-12-26(22,24-15-7-3-5-13(18)9-15)25-16-8-4-6-14(19)10-16/h3-10,20H,2,11-12H2,1H3
InChIKeyUEDADVUKDBXDHH-UHFFFAOYSA-N
XLogP4.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69006691
2-(3-chlorophenoxy)ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 16526656
ethyl 2-[bis[(4-methylsulfanylphenyl)peroxy]phosphorylmethylamino]acetate
CID 22764584
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
1-[bis(diethoxyphosphoryl)methoxy]-3-chlorobenzene
CID 54291989
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15578590
ethyl 2-[(2-amino-5-chlorophenyl)methylamino]acetate
CID 121221786
ethyl 2-[[2-[(3-chlorobenzoyl)amino]acetyl]-ethylamino]acetate
CID 78902099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate?
The IUPAC name of ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate (CID 88812468) is ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate.
What is the SMILES notation for ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate?
The canonical SMILES for ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate is CCOC(=O)CNCP(=O)(Oc1cccc(Cl)c1)Oc1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate?
The InChIKey is UEDADVUKDBXDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2NO5P/c1-2-23-17(21)11-20-12-26(22,24-15-7-3-5-13(18)9-15)25-16-8-4-6-14(19)10-16/h3-10,20H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate?
ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate has a molecular weight of 418.21 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(3-chlorophenoxy)phosphorylmethylamino]acetate is sourced from PubChem (CID 88812468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).