decyl 3-(2,4-dinitroanilino)benzoate

C23H29N3O6 — CID 3094919

IUPACdecyl 3-(2,4-dinitroanilino)benzoate
SMILESCCCCCCCCCCOC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O6/c1-2-3-4-5-6-7-8-9-15-32-23(27)18-11-10-12-19(16-18)24-21-14-13-20(25(28)29)17-22(21)26(30)31/h10-14,16-17,24H,2-9,15H2,1H3
InChIKeyAVOAULNYWBPMPB-UHFFFAOYSA-N
MW443.50 g/mol
LogP6.54
Rot. Bonds14

About decyl 3-(2,4-dinitroanilino)benzoate

decyl 3-(2,4-dinitroanilino)benzoate (PubChem CID 3094919) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is decyl 3-(2,4-dinitroanilino)benzoate.

Molecular Properties

Compound Namedecyl 3-(2,4-dinitroanilino)benzoate
PubChem CID3094919
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Namedecyl 3-(2,4-dinitroanilino)benzoate
SMILESCCCCCCCCCCOC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C23H29N3O6/c1-2-3-4-5-6-7-8-9-15-32-23(27)18-11-10-12-19(16-18)24-21-14-13-20(25(28)29)17-22(21)26(30)31/h10-14,16-17,24H,2-9,15H2,1H3
InChIKeyAVOAULNYWBPMPB-UHFFFAOYSA-N
XLogP6.54
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.54
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

propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone
CID 170860355
dodecyl 3-(chloroamino)benzoate
CID 88633538
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
pentyl 4-amino-3-nitrobenzoate
CID 14047496
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
CID 3098044
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
butyl 3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549806
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
butyl 3-formyl-4-nitrobenzoate
CID 91501661

Frequently Asked Questions

What is the IUPAC name of decyl 3-(2,4-dinitroanilino)benzoate?
The IUPAC name of decyl 3-(2,4-dinitroanilino)benzoate (CID 3094919) is decyl 3-(2,4-dinitroanilino)benzoate.
What is the SMILES notation for decyl 3-(2,4-dinitroanilino)benzoate?
The canonical SMILES for decyl 3-(2,4-dinitroanilino)benzoate is CCCCCCCCCCOC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of decyl 3-(2,4-dinitroanilino)benzoate?
The InChIKey is AVOAULNYWBPMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-2-3-4-5-6-7-8-9-15-32-23(27)18-11-10-12-19(16-18)24-21-14-13-20(25(28)29)17-22(21)26(30)31/h10-14,16-17,24H,2-9,15H2,1H3.
What are the key properties of decyl 3-(2,4-dinitroanilino)benzoate?
decyl 3-(2,4-dinitroanilino)benzoate has a molecular weight of 443.50 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-(2,4-dinitroanilino)benzoate is sourced from PubChem (CID 3094919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).