methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate

C22H20F2N2O2 — CID 14849778

IUPACmethyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O2/c1-14(2)22-25-20(15-4-8-17(23)9-5-15)21(16-6-10-18(24)11-7-16)26(22)13-12-19(27)28-3/h4-14H,1-3H3/b13-12+
InChIKeyRBMTZXROVMSEFP-OUKQBFOZSA-N
MW382.41 g/mol
LogP5.26
Rot. Bonds5

About methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate

methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate (PubChem CID 14849778) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate
PubChem CID14849778
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Namemethyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C/n1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C22H20F2N2O2/c1-14(2)22-25-20(15-4-8-17(23)9-5-15)21(16-6-10-18(24)11-7-16)26(22)13-12-19(27)28-3/h4-14H,1-3H3/b13-12+
InChIKeyRBMTZXROVMSEFP-OUKQBFOZSA-N
XLogP5.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.26
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate (CID 14849778) is methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate is COC(=O)/C=C/n1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate?
The InChIKey is RBMTZXROVMSEFP-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-14(2)22-25-20(15-4-8-17(23)9-5-15)21(16-6-10-18(24)11-7-16)26(22)13-12-19(27)28-3/h4-14H,1-3H3/b13-12+.
What are the key properties of methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate?
methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate has a molecular weight of 382.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]prop-2-enoate is sourced from PubChem (CID 14849778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).