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

C18H16Cl2N2O6 — CID 57098523

IUPAC[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate
SMILESCCCC(=O)ON(C(C)=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N2O6/c1-3-4-18(24)28-21(11(2)23)16-10-13(6-7-15(16)22(25)26)27-17-8-5-12(19)9-14(17)20/h5-10H,3-4H2,1-2H3
InChIKeyLHAYZJGWCSGFJB-UHFFFAOYSA-N
MW427.24 g/mol
LogP5.31
Rot. Bonds6

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

[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate (PubChem CID 57098523) has the molecular formula C18H16Cl2N2O6 and a molecular weight of 427.24 g/mol. Its IUPAC name is [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate.

Molecular Properties

Compound Name[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate
PubChem CID57098523
Molecular FormulaC18H16Cl2N2O6
Molecular Weight427.24 g/mol
Exact Mass426.04
IUPAC Name[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate
SMILESCCCC(=O)ON(C(C)=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H16Cl2N2O6/c1-3-4-18(24)28-21(11(2)23)16-10-13(6-7-15(16)22(25)26)27-17-8-5-12(19)9-14(17)20/h5-10H,3-4H2,1-2H3
InChIKeyLHAYZJGWCSGFJB-UHFFFAOYSA-N
XLogP5.31
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.31
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'}

Analyze [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino]acetate
CID 54209804
5-(2,4-dichlorophenoxy)-N,N-dimethyl-2-nitroaniline
CID 13194931
ethyl 2-[4-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57105797
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
1-chloro-2,3-bis(2,4-dichlorophenoxy)-4-nitrobenzene
CID 12569011
N-chloro-5-(2,4-dichlorophenoxy)-2-nitroaniline
CID 174878979
2-(2,2-dichloroethenoxy)-4-(2,4-dichlorophenoxy)-1-nitrobenzene
CID 71395855
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
2-[5-(2,4-dichlorophenoxy)-2-nitrophenoxy]-N-(2-methoxyethyl)propanamide
CID 70560532
4-(2,4-dichlorophenoxy)-1-nitro-2-prop-2-enylsulfonylbenzene
CID 134107424
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-ethoxy-2-oxoethyl)-2-nitroanilino]propanoic acid
CID 70404968

Frequently Asked Questions

What is the IUPAC name of [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate?
The IUPAC name of [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate (CID 57098523) is [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate.
What is the SMILES notation for [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate?
The canonical SMILES for [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate is CCCC(=O)ON(C(C)=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate?
The InChIKey is LHAYZJGWCSGFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O6/c1-3-4-18(24)28-21(11(2)23)16-10-13(6-7-15(16)22(25)26)27-17-8-5-12(19)9-14(17)20/h5-10H,3-4H2,1-2H3.
What are the key properties of [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate?
[N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate has a molecular weight of 427.24 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-acetyl-5-(2,4-dichlorophenoxy)-2-nitroanilino] butanoate is sourced from PubChem (CID 57098523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).