methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate

C24H30BrNO3 — CID 58007614

IUPACmethyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate
SMILESCCCCC(c1ccc(C(C)(C)C)cc1)N(C(=O)C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C24H30BrNO3/c1-6-7-8-21(17-9-11-18(12-10-17)24(2,3)4)26(22(27)23(28)29-5)20-15-13-19(25)14-16-20/h9-16,21H,6-8H2,1-5H3
InChIKeyJCWXUDMUQQBUEK-UHFFFAOYSA-N
MW460.41 g/mol
LogP6.18
Rot. Bonds6

About methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate

methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate (PubChem CID 58007614) has the molecular formula C24H30BrNO3 and a molecular weight of 460.41 g/mol. Its IUPAC name is methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate
PubChem CID58007614
Molecular FormulaC24H30BrNO3
Molecular Weight460.41 g/mol
Exact Mass459.14
IUPAC Namemethyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate
SMILESCCCCC(c1ccc(C(C)(C)C)cc1)N(C(=O)C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C24H30BrNO3/c1-6-7-8-21(17-9-11-18(12-10-17)24(2,3)4)26(22(27)23(28)29-5)20-15-13-19(25)14-16-20/h9-16,21H,6-8H2,1-5H3
InChIKeyJCWXUDMUQQBUEK-UHFFFAOYSA-N
XLogP6.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate (CID 58007614) is methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate is CCCCC(c1ccc(C(C)(C)C)cc1)N(C(=O)C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate?
The InChIKey is JCWXUDMUQQBUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO3/c1-6-7-8-21(17-9-11-18(12-10-17)24(2,3)4)26(22(27)23(28)29-5)20-15-13-19(25)14-16-20/h9-16,21H,6-8H2,1-5H3.
What are the key properties of methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate?
methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate has a molecular weight of 460.41 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-N-[1-(4-tert-butylphenyl)pentyl]anilino]-2-oxoacetate is sourced from PubChem (CID 58007614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).