butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate

C20H22N2O7 — CID 7984528

IUPACbutyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H22N2O7/c1-3-4-11-28-20(24)14-5-8-16(9-6-14)29-13-19(23)21-17-10-7-15(22(25)26)12-18(17)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeySWIUNLSGJOLFTR-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.58
Rot. Bonds10

About butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate

butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate (PubChem CID 7984528) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
PubChem CID7984528
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namebutyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H22N2O7/c1-3-4-11-28-20(24)14-5-8-16(9-6-14)29-13-19(23)21-17-10-7-15(22(25)26)12-18(17)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23)
InChIKeySWIUNLSGJOLFTR-UHFFFAOYSA-N
XLogP3.58
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 19170787
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147870
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 4151536
butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305797
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate (CID 7984528) is butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate is CCCCOC(=O)c1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate?
The InChIKey is SWIUNLSGJOLFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-3-4-11-28-20(24)14-5-8-16(9-6-14)29-13-19(23)21-17-10-7-15(22(25)26)12-18(17)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,23).
What are the key properties of butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate?
butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate has a molecular weight of 402.40 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(2-methoxy-4-nitroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 7984528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).