ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate

C22H17Cl2NO7 — CID 57105797

IUPACethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Oc2cc(Oc3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17Cl2NO7/c1-2-29-22(26)13-30-15-4-6-16(7-5-15)31-21-12-17(8-9-19(21)25(27)28)32-20-10-3-14(23)11-18(20)24/h3-12H,2,13H2,1H3
InChIKeyPBDJAFCZLVTEAW-UHFFFAOYSA-N
MW478.28 g/mol
LogP6.43
Rot. Bonds9

About ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate

ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate (PubChem CID 57105797) has the molecular formula C22H17Cl2NO7 and a molecular weight of 478.28 g/mol. Its IUPAC name is ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
PubChem CID57105797
Molecular FormulaC22H17Cl2NO7
Molecular Weight478.28 g/mol
Exact Mass477.04
IUPAC Nameethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Oc2cc(Oc3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17Cl2NO7/c1-2-29-22(26)13-30-15-4-6-16(7-5-15)31-21-12-17(8-9-19(21)25(27)28)32-20-10-3-14(23)11-18(20)24/h3-12H,2,13H2,1H3
InChIKeyPBDJAFCZLVTEAW-UHFFFAOYSA-N
XLogP6.43
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.28
LogP ≤ 56.43
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
CID 54209804
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate
CID 88685396
ethyl 2-[5-(3-aminophenoxy)-2-nitrophenoxy]acetate
CID 23393974
2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
methyl 2-[2-[5-(2-chlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57130868
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]methyl]oxirane
CID 71387086
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-3-sulfanylidenepropanamide
CID 88666214
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate
CID 57098523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate (CID 57105797) is ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate is CCOC(=O)COc1ccc(Oc2cc(Oc3ccc(Cl)cc3Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
The InChIKey is PBDJAFCZLVTEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO7/c1-2-29-22(26)13-30-15-4-6-16(7-5-15)31-21-12-17(8-9-19(21)25(27)28)32-20-10-3-14(23)11-18(20)24/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate?
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate has a molecular weight of 478.28 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate is sourced from PubChem (CID 57105797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).