[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate

C25H22ClN3O8 — CID 17260046

IUPAC[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O8/c1-35-18-10-11-21(29(33)34)20(14-18)28-24(31)15-36-25(32)13-12-23(30)27-16-6-8-17(9-7-16)37-22-5-3-2-4-19(22)26/h2-11,14H,12-13,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyIXQDIFZKKVEFGV-UHFFFAOYSA-N
MW527.92 g/mol
LogP4.95
Rot. Bonds11

About [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate

[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate (PubChem CID 17260046) has the molecular formula C25H22ClN3O8 and a molecular weight of 527.92 g/mol. Its IUPAC name is [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
PubChem CID17260046
Molecular FormulaC25H22ClN3O8
Molecular Weight527.92 g/mol
Exact Mass527.11
IUPAC Name[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
SMILESCOc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O8/c1-35-18-10-11-21(29(33)34)20(14-18)28-24(31)15-36-25(32)13-12-23(30)27-16-6-8-17(9-7-16)37-22-5-3-2-4-19(22)26/h2-11,14H,12-13,15H2,1H3,(H,27,30)(H,28,31)
InChIKeyIXQDIFZKKVEFGV-UHFFFAOYSA-N
XLogP4.95
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17258530
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17261729
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
CID 17258649
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871005
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257762
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17259504
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854012
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579897
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222949

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate (CID 17260046) is [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate is COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c1.
What is the InChIKey of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
The InChIKey is IXQDIFZKKVEFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O8/c1-35-18-10-11-21(29(33)34)20(14-18)28-24(31)15-36-25(32)13-12-23(30)27-16-6-8-17(9-7-16)37-22-5-3-2-4-19(22)26/h2-11,14H,12-13,15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate has a molecular weight of 527.92 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17260046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).