tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate

C28H39ClN2O3 — CID 19072530

IUPACtert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate
SMILESCCCCc1nc(Cl)c(C=O)n1CCCc1ccc(C(C(=O)OC(C)(C)C)C2CCCC2)cc1
InChIInChI=1S/C28H39ClN2O3/c1-5-6-13-24-30-26(29)23(19-32)31(24)18-9-10-20-14-16-22(17-15-20)25(21-11-7-8-12-21)27(33)34-28(2,3)4/h14-17,19,21,25H,5-13,18H2,1-4H3
InChIKeyGBIJXUZSHTZJQO-UHFFFAOYSA-N
MW487.08 g/mol
LogP6.94
Rot. Bonds11

About tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate

tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate (PubChem CID 19072530) has the molecular formula C28H39ClN2O3 and a molecular weight of 487.08 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate
PubChem CID19072530
Molecular FormulaC28H39ClN2O3
Molecular Weight487.08 g/mol
Exact Mass486.26
IUPAC Nametert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate
SMILESCCCCc1nc(Cl)c(C=O)n1CCCc1ccc(C(C(=O)OC(C)(C)C)C2CCCC2)cc1
InChIInChI=1S/C28H39ClN2O3/c1-5-6-13-24-30-26(29)23(19-32)31(24)18-9-10-20-14-16-22(17-15-20)25(21-11-7-8-12-21)27(33)34-28(2,3)4/h14-17,19,21,25H,5-13,18H2,1-4H3
InChIKeyGBIJXUZSHTZJQO-UHFFFAOYSA-N
XLogP6.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.08
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate?
The IUPAC name of tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate (CID 19072530) is tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate.
What is the SMILES notation for tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate?
The canonical SMILES for tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate is CCCCc1nc(Cl)c(C=O)n1CCCc1ccc(C(C(=O)OC(C)(C)C)C2CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate?
The InChIKey is GBIJXUZSHTZJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN2O3/c1-5-6-13-24-30-26(29)23(19-32)31(24)18-9-10-20-14-16-22(17-15-20)25(21-11-7-8-12-21)27(33)34-28(2,3)4/h14-17,19,21,25H,5-13,18H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate?
tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate has a molecular weight of 487.08 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(2-butyl-4-chloro-5-formylimidazol-1-yl)propyl]phenyl]-2-cyclopentylacetate is sourced from PubChem (CID 19072530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).