2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate

C24H29NO6 — CID 91720224

IUPAC2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C24H29NO6/c1-3-4-5-6-7-10-16-30-23(26)20-14-8-9-15-21(20)24(27)31-17-19-13-11-12-18(2)22(19)25(28)29/h8-9,11-15H,3-7,10,16-17H2,1-2H3
InChIKeyNJTXWVHQEGRVJC-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.78
Rot. Bonds12

About 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate

2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate (PubChem CID 91720224) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
PubChem CID91720224
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C24H29NO6/c1-3-4-5-6-7-10-16-30-23(26)20-14-8-9-15-21(20)24(27)31-17-19-13-11-12-18(2)22(19)25(28)29/h8-9,11-15H,3-7,10,16-17H2,1-2H3
InChIKeyNJTXWVHQEGRVJC-UHFFFAOYSA-N
XLogP5.78
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720241
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
tridecyl 2-methylbenzoate
CID 530568
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate (CID 91720224) is 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate is CCCCCCCCOC(=O)c1ccccc1C(=O)OCc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate?
The InChIKey is NJTXWVHQEGRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-3-4-5-6-7-10-16-30-23(26)20-14-8-9-15-21(20)24(27)31-17-19-13-11-12-18(2)22(19)25(28)29/h8-9,11-15H,3-7,10,16-17H2,1-2H3.
What are the key properties of 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate?
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate has a molecular weight of 427.50 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).