methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate

C22H22N2O5 — CID 134140979

IUPACmethyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C22H22N2O5/c1-22(2,3)15-10-8-14(9-11-15)13-23-18-6-5-7-19(24(27)28)16(18)12-17(20(23)25)21(26)29-4/h5-12H,13H2,1-4H3
InChIKeyJYIHQGJKICUZTL-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.04
Rot. Bonds4

About methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate

methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate (PubChem CID 134140979) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
PubChem CID134140979
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIInChI=1S/C22H22N2O5/c1-22(2,3)15-10-8-14(9-11-15)13-23-18-6-5-7-19(24(27)28)16(18)12-17(20(23)25)21(26)29-4/h5-12H,13H2,1-4H3
InChIKeyJYIHQGJKICUZTL-UHFFFAOYSA-N
XLogP4.04
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate (CID 134140979) is methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(C(C)(C)C)cc2)c1=O.
What is the InChIKey of methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
The InChIKey is JYIHQGJKICUZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(2,3)15-10-8-14(9-11-15)13-23-18-6-5-7-19(24(27)28)16(18)12-17(20(23)25)21(26)29-4/h5-12H,13H2,1-4H3.
What are the key properties of methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate?
methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-tert-butylphenyl)methyl]-5-nitro-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 134140979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).