methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate

C15H13BrCl2N2O2 — CID 90753546

IUPACmethyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C15H13BrCl2N2O2/c1-9-19-15(18)13(5-6-14(21)22-2)20(9)8-10-3-4-11(16)7-12(10)17/h3-7H,8H2,1-2H3
InChIKeyNMSSDZVBEWOZBO-UHFFFAOYSA-N
MW404.09 g/mol
LogP4.50
Rot. Bonds4

About methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate

methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate (PubChem CID 90753546) has the molecular formula C15H13BrCl2N2O2 and a molecular weight of 404.09 g/mol. Its IUPAC name is methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
PubChem CID90753546
Molecular FormulaC15H13BrCl2N2O2
Molecular Weight404.09 g/mol
Exact Mass401.95
IUPAC Namemethyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C15H13BrCl2N2O2/c1-9-19-15(18)13(5-6-14(21)22-2)20(9)8-10-3-4-11(16)7-12(10)17/h3-7H,8H2,1-2H3
InChIKeyNMSSDZVBEWOZBO-UHFFFAOYSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.09
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 148919324
methyl 3-[3-[[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chlorophenyl]methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
CID 90958428
methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 91175850
methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 90859698
methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
CID 91327949
(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
CID 22058667
methyl 3-[(4-bromo-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
CID 22387749
methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 91486520
3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
CID 69355134
3-[(4-bromo-2-chlorophenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22387900
methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
CID 86646793
ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate
CID 148546275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate (CID 90753546) is methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate is COC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
The InChIKey is NMSSDZVBEWOZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2N2O2/c1-9-19-15(18)13(5-6-14(21)22-2)20(9)8-10-3-4-11(16)7-12(10)17/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate?
methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate has a molecular weight of 404.09 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 90753546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).