bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate

C31H48N2O4 — CID 122216214

IUPACbis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate
SMILESCC(C)CC(COC(=O)CC(C(=O)OCC(CC(C)C)C(C)C)n1cnc(-c2ccccc2)c1)C(C)C
InChIInChI=1S/C31H48N2O4/c1-21(2)14-26(23(5)6)18-36-30(34)16-29(31(35)37-19-27(24(7)8)15-22(3)4)33-17-28(32-20-33)25-12-10-9-11-13-25/h9-13,17,20-24,26-27,29H,14-16,18-19H2,1-8H3
InChIKeyMYZQEHVHKYQJIB-UHFFFAOYSA-N
MW512.74 g/mol
LogP7.20
Rot. Bonds15

About bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate

bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate (PubChem CID 122216214) has the molecular formula C31H48N2O4 and a molecular weight of 512.74 g/mol. Its IUPAC name is bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate.

Molecular Properties

Compound Namebis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate
PubChem CID122216214
Molecular FormulaC31H48N2O4
Molecular Weight512.74 g/mol
Exact Mass512.36
IUPAC Namebis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate
SMILESCC(C)CC(COC(=O)CC(C(=O)OCC(CC(C)C)C(C)C)n1cnc(-c2ccccc2)c1)C(C)C
InChIInChI=1S/C31H48N2O4/c1-21(2)14-26(23(5)6)18-36-30(34)16-29(31(35)37-19-27(24(7)8)15-22(3)4)33-17-28(32-20-33)25-12-10-9-11-13-25/h9-13,17,20-24,26-27,29H,14-16,18-19H2,1-8H3
InChIKeyMYZQEHVHKYQJIB-UHFFFAOYSA-N
XLogP7.20
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate?
The IUPAC name of bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate (CID 122216214) is bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate.
What is the SMILES notation for bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate?
The canonical SMILES for bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate is CC(C)CC(COC(=O)CC(C(=O)OCC(CC(C)C)C(C)C)n1cnc(-c2ccccc2)c1)C(C)C.
What is the InChIKey of bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate?
The InChIKey is MYZQEHVHKYQJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O4/c1-21(2)14-26(23(5)6)18-36-30(34)16-29(31(35)37-19-27(24(7)8)15-22(3)4)33-17-28(32-20-33)25-12-10-9-11-13-25/h9-13,17,20-24,26-27,29H,14-16,18-19H2,1-8H3.
What are the key properties of bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate?
bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate has a molecular weight of 512.74 g/mol, XLogP of 7.20, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-2-propan-2-ylpentyl) 2-(4-phenylimidazol-1-yl)butanedioate is sourced from PubChem (CID 122216214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).