cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate

C18H20BrClN2O2 — CID 57178458

IUPACcyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate
SMILESCc1nc(Br)cn1Cc1ccc(C(=O)OC2CCCCC2)cc1Cl
InChIInChI=1S/C18H20BrClN2O2/c1-12-21-17(19)11-22(12)10-14-8-7-13(9-16(14)20)18(23)24-15-5-3-2-4-6-15/h7-9,11,15H,2-6,10H2,1H3
InChIKeyHWQPJKXSAQCSGM-UHFFFAOYSA-N
MW411.73 g/mol
LogP5.15
Rot. Bonds4

About cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate

cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate (PubChem CID 57178458) has the molecular formula C18H20BrClN2O2 and a molecular weight of 411.73 g/mol. Its IUPAC name is cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate.

Molecular Properties

Compound Namecyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate
PubChem CID57178458
Molecular FormulaC18H20BrClN2O2
Molecular Weight411.73 g/mol
Exact Mass410.04
IUPAC Namecyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate
SMILESCc1nc(Br)cn1Cc1ccc(C(=O)OC2CCCCC2)cc1Cl
InChIInChI=1S/C18H20BrClN2O2/c1-12-21-17(19)11-22(12)10-14-8-7-13(9-16(14)20)18(23)24-15-5-3-2-4-6-15/h7-9,11,15H,2-6,10H2,1H3
InChIKeyHWQPJKXSAQCSGM-UHFFFAOYSA-N
XLogP5.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.73
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate?
The IUPAC name of cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate (CID 57178458) is cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate.
What is the SMILES notation for cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate?
The canonical SMILES for cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate is Cc1nc(Br)cn1Cc1ccc(C(=O)OC2CCCCC2)cc1Cl.
What is the InChIKey of cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate?
The InChIKey is HWQPJKXSAQCSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2O2/c1-12-21-17(19)11-22(12)10-14-8-7-13(9-16(14)20)18(23)24-15-5-3-2-4-6-15/h7-9,11,15H,2-6,10H2,1H3.
What are the key properties of cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate?
cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate has a molecular weight of 411.73 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[(4-bromo-2-methylimidazol-1-yl)methyl]-3-chlorobenzoate is sourced from PubChem (CID 57178458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).