bis[(4-methyl-3-nitrophenyl)methyl] butanedioate

C20H20N2O8 — CID 91721124

IUPACbis[(4-methyl-3-nitrophenyl)methyl] butanedioate
SMILESCc1ccc(COC(=O)CCC(=O)OCc2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O8/c1-13-3-5-15(9-17(13)21(25)26)11-29-19(23)7-8-20(24)30-12-16-6-4-14(2)18(10-16)22(27)28/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyKQTLDCWUNXWULN-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.69
Rot. Bonds9

About bis[(4-methyl-3-nitrophenyl)methyl] butanedioate

bis[(4-methyl-3-nitrophenyl)methyl] butanedioate (PubChem CID 91721124) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is bis[(4-methyl-3-nitrophenyl)methyl] butanedioate.

Molecular Properties

Compound Namebis[(4-methyl-3-nitrophenyl)methyl] butanedioate
PubChem CID91721124
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Namebis[(4-methyl-3-nitrophenyl)methyl] butanedioate
SMILESCc1ccc(COC(=O)CCC(=O)OCc2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O8/c1-13-3-5-15(9-17(13)21(25)26)11-29-19(23)7-8-20(24)30-12-16-6-4-14(2)18(10-16)22(27)28/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyKQTLDCWUNXWULN-UHFFFAOYSA-N
XLogP3.69
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The IUPAC name of bis[(4-methyl-3-nitrophenyl)methyl] butanedioate (CID 91721124) is bis[(4-methyl-3-nitrophenyl)methyl] butanedioate.
What is the SMILES notation for bis[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The canonical SMILES for bis[(4-methyl-3-nitrophenyl)methyl] butanedioate is Cc1ccc(COC(=O)CCC(=O)OCc2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of bis[(4-methyl-3-nitrophenyl)methyl] butanedioate?
The InChIKey is KQTLDCWUNXWULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-13-3-5-15(9-17(13)21(25)26)11-29-19(23)7-8-20(24)30-12-16-6-4-14(2)18(10-16)22(27)28/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of bis[(4-methyl-3-nitrophenyl)methyl] butanedioate?
bis[(4-methyl-3-nitrophenyl)methyl] butanedioate has a molecular weight of 416.39 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-methyl-3-nitrophenyl)methyl] butanedioate is sourced from PubChem (CID 91721124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).