ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate

C20H23Cl2N2O8P — CID 88685396

IUPACethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate
SMILESCCOC(=O)CC(C)(Nc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-])OP(C)(=O)OC
InChIInChI=1S/C20H23Cl2N2O8P/c1-5-30-19(25)12-20(2,32-33(4,28)29-3)23-16-11-14(7-8-17(16)24(26)27)31-18-9-6-13(21)10-15(18)22/h6-11,23H,5,12H2,1-4H3
InChIKeyXWTBUYKQZIMDCR-UHFFFAOYSA-N
MW521.29 g/mol
LogP6.26
Rot. Bonds11

About ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate

ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate (PubChem CID 88685396) has the molecular formula C20H23Cl2N2O8P and a molecular weight of 521.29 g/mol. Its IUPAC name is ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate.

Molecular Properties

Compound Nameethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate
PubChem CID88685396
Molecular FormulaC20H23Cl2N2O8P
Molecular Weight521.29 g/mol
Exact Mass520.06
IUPAC Nameethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate
SMILESCCOC(=O)CC(C)(Nc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-])OP(C)(=O)OC
InChIInChI=1S/C20H23Cl2N2O8P/c1-5-30-19(25)12-20(2,32-33(4,28)29-3)23-16-11-14(7-8-17(16)24(26)27)31-18-9-6-13(21)10-15(18)22/h6-11,23H,5,12H2,1-4H3
InChIKeyXWTBUYKQZIMDCR-UHFFFAOYSA-N
XLogP6.26
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.29
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
5-(2,4-dichlorophenoxy)-N-(1-dimethoxyphosphorylethyl)-2-nitroaniline
CID 88685260
ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
CID 54209804
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]-3-methylbutanoic acid
CID 70372407
N-tert-butyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroaniline
CID 70464956
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide
CID 70560532
5-(2-chloro-4-methylsulfanylphenoxy)-N-ethyl-2-nitroaniline
CID 70464595
5-(2-chlorophenoxy)-N-ethyl-2-nitroaniline
CID 70464869
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxypropyl)-2-nitroaniline
CID 139807744
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate?
The IUPAC name of ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate (CID 88685396) is ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate.
What is the SMILES notation for ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate?
The canonical SMILES for ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate is CCOC(=O)CC(C)(Nc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-])OP(C)(=O)OC.
What is the InChIKey of ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate?
The InChIKey is XWTBUYKQZIMDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N2O8P/c1-5-30-19(25)12-20(2,32-33(4,28)29-3)23-16-11-14(7-8-17(16)24(26)27)31-18-9-6-13(21)10-15(18)22/h6-11,23H,5,12H2,1-4H3.
What are the key properties of ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate?
ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate has a molecular weight of 521.29 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate is sourced from PubChem (CID 88685396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).