1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate

C22H25NO6 — CID 91720241

IUPAC1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H25NO6/c1-3-4-5-8-13-28-21(24)18-9-6-7-10-19(18)22(25)29-15-17-11-12-20(23(26)27)16(2)14-17/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3
InChIKeySQRGWNFRPDTOST-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.00
Rot. Bonds10

About 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate

1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91720241) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91720241
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H25NO6/c1-3-4-5-8-13-28-21(24)18-9-6-7-10-19(18)22(25)29-15-17-11-12-20(23(26)27)16(2)14-17/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3
InChIKeySQRGWNFRPDTOST-UHFFFAOYSA-N
XLogP5.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 55.00
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-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720102
2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 91720665
2-O-[(3,4-difluorophenyl)methyl] 1-O-tetradecyl benzene-1,2-dicarboxylate
CID 91720074
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate (CID 91720241) is 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is SQRGWNFRPDTOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-3-4-5-8-13-28-21(24)18-9-6-7-10-19(18)22(25)29-15-17-11-12-20(23(26)27)16(2)14-17/h6-7,9-12,14H,3-5,8,13,15H2,1-2H3.
What are the key properties of 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 399.44 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).