methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate

C19H16Cl2N2O3 — CID 91175850

IUPACmethyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(-c2ccco2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-12-22-19(21)16(7-8-18(24)25-2)23(12)11-14-6-5-13(10-15(14)20)17-4-3-9-26-17/h3-10H,11H2,1-2H3
InChIKeyCSRYKXBWYGDYEK-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.99
Rot. Bonds5

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

methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate (PubChem CID 91175850) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate
PubChem CID91175850
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Namemethyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(-c2ccco2)cc1Cl
InChIInChI=1S/C19H16Cl2N2O3/c1-12-22-19(21)16(7-8-18(24)25-2)23(12)11-14-6-5-13(10-15(14)20)17-4-3-9-26-17/h3-10H,11H2,1-2H3
InChIKeyCSRYKXBWYGDYEK-UHFFFAOYSA-N
XLogP4.99
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate (CID 91175850) is methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate is COC(=O)C=Cc1c(Cl)nc(C)n1Cc1ccc(-c2ccco2)cc1Cl.
What is the InChIKey of methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The InChIKey is CSRYKXBWYGDYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-12-22-19(21)16(7-8-18(24)25-2)23(12)11-14-6-5-13(10-15(14)20)17-4-3-9-26-17/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate?
methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate has a molecular weight of 391.25 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 91175850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).