methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate

C16H15Cl2IN2O2 — CID 90859698

IUPACmethyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate
SMILESCCc1nc(Cl)c(C=CC(=O)OC)n1Cc1ccc(I)cc1Cl
InChIInChI=1S/C16H15Cl2IN2O2/c1-3-14-20-16(18)13(6-7-15(22)23-2)21(14)9-10-4-5-11(19)8-12(10)17/h4-8H,3,9H2,1-2H3
InChIKeyPFGGZLXBPKLWKC-UHFFFAOYSA-N
MW465.12 g/mol
LogP4.59
Rot. Bonds5

About methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate

methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate (PubChem CID 90859698) has the molecular formula C16H15Cl2IN2O2 and a molecular weight of 465.12 g/mol. Its IUPAC name is methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate
PubChem CID90859698
Molecular FormulaC16H15Cl2IN2O2
Molecular Weight465.12 g/mol
Exact Mass463.96
IUPAC Namemethyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate
SMILESCCc1nc(Cl)c(C=CC(=O)OC)n1Cc1ccc(I)cc1Cl
InChIInChI=1S/C16H15Cl2IN2O2/c1-3-14-20-16(18)13(6-7-15(22)23-2)21(14)9-10-4-5-11(19)8-12(10)17/h4-8H,3,9H2,1-2H3
InChIKeyPFGGZLXBPKLWKC-UHFFFAOYSA-N
XLogP4.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.12
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 91486520
5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazole-4-carbaldehyde
CID 22058747
methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
CID 90753546
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-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
CID 91327949
methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 91175850
2-chloro-1-ethyl-4-iodobenzene
CID 71044998
methyl (E)-3-[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 86747096
(E)-3-[5-chloro-3-[(2-chloro-4-methylsulfanylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
CID 22058667
1-(2-chloro-4-iodophenyl)butan-2-one
CID 147711432
methyl 3-[1-[(2,4-dichlorophenyl)methyl]indazol-3-yl]prop-2-enoate
CID 76717745

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate (CID 90859698) is methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate is CCc1nc(Cl)c(C=CC(=O)OC)n1Cc1ccc(I)cc1Cl.
What is the InChIKey of methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
The InChIKey is PFGGZLXBPKLWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2IN2O2/c1-3-14-20-16(18)13(6-7-15(22)23-2)21(14)9-10-4-5-11(19)8-12(10)17/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate?
methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate has a molecular weight of 465.12 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 90859698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).