[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate

C27H27N3O8 — CID 17258530

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
SMILESCOc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N3O8/c1-18-10-11-20(16-22(18)30(34)35)29-26(32)17-37-27(33)9-5-8-25(31)28-19-12-14-21(15-13-19)38-24-7-4-3-6-23(24)36-2/h3-4,6-7,10-16H,5,8-9,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeySODNYEQEJPZWSL-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.99
Rot. Bonds12

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate (PubChem CID 17258530) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
PubChem CID17258530
Molecular FormulaC27H27N3O8
Molecular Weight521.53 g/mol
Exact Mass521.18
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
SMILESCOc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N3O8/c1-18-10-11-20(16-22(18)30(34)35)29-26(32)17-37-27(33)9-5-8-25(31)28-19-12-14-21(15-13-19)38-24-7-4-3-6-23(24)36-2/h3-4,6-7,10-16H,5,8-9,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeySODNYEQEJPZWSL-UHFFFAOYSA-N
XLogP4.99
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.99
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-(2,4-dimethylanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17388477
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
CID 17258649
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17260046
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-(3-methoxyanilino)-2-oxoethyl] 5-(3-chloro-4-methylanilino)-5-oxopentanoate
CID 17261857
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 40661980
[2-(3,4-dichloroanilino)-2-oxoethyl] 5-(4-naphthalen-1-yloxyanilino)-5-oxopentanoate
CID 17260199
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
[2-(3-nitrophenyl)-2-oxoethyl] 4-[[5-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]-5-oxopentanoyl]amino]benzoate
CID 19645359
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate (CID 17258530) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate is COc1ccccc1Oc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate?
The InChIKey is SODNYEQEJPZWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-18-10-11-20(16-22(18)30(34)35)29-26(32)17-37-27(33)9-5-8-25(31)28-19-12-14-21(15-13-19)38-24-7-4-3-6-23(24)36-2/h3-4,6-7,10-16H,5,8-9,17H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate has a molecular weight of 521.53 g/mol, XLogP of 4.99, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate is sourced from PubChem (CID 17258530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).