ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate

C18H16Cl2N2O6 — CID 54209804

IUPACethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
SMILESCCOC(=O)CN(C(C)=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N2O6/c1-3-27-18(24)10-21(11(2)23)16-9-13(5-6-15(16)22(25)26)28-17-7-4-12(19)8-14(17)20/h4-9H,3,10H2,1-2H3
InChIKeyPVDPOHNAWSNBNE-UHFFFAOYSA-N
MW427.24 g/mol
LogP4.61
Rot. Bonds7

About ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate

ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate (PubChem CID 54209804) has the molecular formula C18H16Cl2N2O6 and a molecular weight of 427.24 g/mol. Its IUPAC name is ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
PubChem CID54209804
Molecular FormulaC18H16Cl2N2O6
Molecular Weight427.24 g/mol
Exact Mass426.04
IUPAC Nameethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
SMILESCCOC(=O)CN(C(C)=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N2O6/c1-3-27-18(24)10-21(11(2)23)16-9-13(5-6-15(16)22(25)26)28-17-7-4-12(19)8-14(17)20/h4-9H,3,10H2,1-2H3
InChIKeyPVDPOHNAWSNBNE-UHFFFAOYSA-N
XLogP4.61
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate
CID 57098523
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid
CID 70404968
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
ethyl 3-[acetyl-[(2,4-dichlorophenyl)methyl]amino]-4-nitrobenzoate
CID 54165743
ethyl 3-[5-(2,4-dichlorophenoxy)-2-nitroanilino]-3-[methoxy(methyl)phosphoryl]oxybutanoate
CID 88685396
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate?
The IUPAC name of ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate (CID 54209804) is ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate.
What is the SMILES notation for ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate?
The canonical SMILES for ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate is CCOC(=O)CN(C(C)=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate?
The InChIKey is PVDPOHNAWSNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O6/c1-3-27-18(24)10-21(11(2)23)16-9-13(5-6-15(16)22(25)26)28-17-7-4-12(19)8-14(17)20/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate?
ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate has a molecular weight of 427.24 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate is sourced from PubChem (CID 54209804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).