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

C22H25NO6 — CID 91720102

IUPAC1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25NO6/c1-2-3-4-5-8-15-28-21(24)19-9-6-7-10-20(19)22(25)29-16-17-11-13-18(14-12-17)23(26)27/h6-7,9-14H,2-5,8,15-16H2,1H3
InChIKeyIMIBRLSUNOVBIU-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.08
Rot. Bonds11

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

1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate (PubChem CID 91720102) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
PubChem CID91720102
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25NO6/c1-2-3-4-5-8-15-28-21(24)19-9-6-7-10-20(19)22(25)29-16-17-11-13-18(14-12-17)23(26)27/h6-7,9-14H,2-5,8,15-16H2,1H3
InChIKeyIMIBRLSUNOVBIU-UHFFFAOYSA-N
XLogP5.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.08
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'}

Analyze 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720241
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
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
CID 172705473
CID 172705473
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate (CID 91720102) is 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate is CCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
The InChIKey is IMIBRLSUNOVBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-2-3-4-5-8-15-28-21(24)19-9-6-7-10-20(19)22(25)29-16-17-11-13-18(14-12-17)23(26)27/h6-7,9-14H,2-5,8,15-16H2,1H3.
What are the key properties of 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate?
1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate has a molecular weight of 399.44 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 91720102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).