2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate

C21H23ClN2O5 — CID 130356545

IUPAC2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OCCNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H23ClN2O5/c1-13(2)14(3)21(26)29-11-10-23-19-9-8-15(24(27)28)12-17(19)20(25)16-6-4-5-7-18(16)22/h4-9,12-14,23H,10-11H2,1-3H3
InChIKeyZTQCWPHKUVHEQO-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.73
Rot. Bonds9

About 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate

2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate (PubChem CID 130356545) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate
PubChem CID130356545
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OCCNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H23ClN2O5/c1-13(2)14(3)21(26)29-11-10-23-19-9-8-15(24(27)28)12-17(19)20(25)16-6-4-5-7-18(16)22/h4-9,12-14,23H,10-11H2,1-3H3
InChIKeyZTQCWPHKUVHEQO-UHFFFAOYSA-N
XLogP4.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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

N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone
CID 155934685
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 35986410
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963156
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate?
The IUPAC name of 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate (CID 130356545) is 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate.
What is the SMILES notation for 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate?
The canonical SMILES for 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate is CC(C)C(C)C(=O)OCCNc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate?
The InChIKey is ZTQCWPHKUVHEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-13(2)14(3)21(26)29-11-10-23-19-9-8-15(24(27)28)12-17(19)20(25)16-6-4-5-7-18(16)22/h4-9,12-14,23H,10-11H2,1-3H3.
What are the key properties of 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate?
2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate has a molecular weight of 418.88 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate is sourced from PubChem (CID 130356545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).