methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate

C14H14BrClN2O2 — CID 82561110

IUPACmethyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H14BrClN2O2/c1-9(14(19)20-2)18-6-5-17-13(18)8-10-3-4-12(16)11(15)7-10/h3-7,9H,8H2,1-2H3
InChIKeyKSBRQJWHZRAFJD-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate

methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate (PubChem CID 82561110) has the molecular formula C14H14BrClN2O2 and a molecular weight of 357.64 g/mol. Its IUPAC name is methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate
PubChem CID82561110
Molecular FormulaC14H14BrClN2O2
Molecular Weight357.64 g/mol
Exact Mass355.99
IUPAC Namemethyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1ccnc1Cc1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H14BrClN2O2/c1-9(14(19)20-2)18-6-5-17-13(18)8-10-3-4-12(16)11(15)7-10/h3-7,9H,8H2,1-2H3
InChIKeyKSBRQJWHZRAFJD-UHFFFAOYSA-N
XLogP3.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]propanoate
CID 82558682
methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
CID 82560980
2-[(3-bromo-4-chlorophenyl)methyl]-1-methylimidazole
CID 82561964
2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]acetic acid
CID 82560293
methyl (2S)-2-amino-3-(3-bromo-4-chlorophenyl)propanoate;hydrochloride
CID 68768672
2-[(3-bromo-4-chlorophenyl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
CID 82561970
methyl 2-[2-(4-chlorophenyl)imidazol-1-yl]propanoate
CID 82561216
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947
2-[(4-bromophenyl)methyl]-1-propan-2-ylimidazole
CID 82561826
ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate
CID 83230089
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate (CID 82561110) is methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate is COC(=O)C(C)n1ccnc1Cc1ccc(Cl)c(Br)c1.
What is the InChIKey of methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate?
The InChIKey is KSBRQJWHZRAFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2/c1-9(14(19)20-2)18-6-5-17-13(18)8-10-3-4-12(16)11(15)7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate?
methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate has a molecular weight of 357.64 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-bromo-4-chlorophenyl)methyl]imidazol-1-yl]propanoate is sourced from PubChem (CID 82561110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).