methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate

C20H18BrClN2O4 — CID 127049159

IUPACmethyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3
InChIKeyFHDUIAYTJZAXNW-UHFFFAOYSA-N
MW465.73 g/mol
LogP4.33
Rot. Bonds6

About methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate

methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate (PubChem CID 127049159) has the molecular formula C20H18BrClN2O4 and a molecular weight of 465.73 g/mol. Its IUPAC name is methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
PubChem CID127049159
Molecular FormulaC20H18BrClN2O4
Molecular Weight465.73 g/mol
Exact Mass464.01
IUPAC Namemethyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3
InChIKeyFHDUIAYTJZAXNW-UHFFFAOYSA-N
XLogP4.33
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.73
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
The IUPAC name of methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate (CID 127049159) is methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
The InChIKey is FHDUIAYTJZAXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3.
What are the key properties of methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate?
methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate has a molecular weight of 465.73 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate is sourced from PubChem (CID 127049159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).