methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate

C26H26F2N2O4 — CID 14849791

IUPACmethyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)C[C@H](O)/C=C/n1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O4/c1-16(2)26-29-24(17-4-8-19(27)9-5-17)25(18-6-10-20(28)11-7-18)30(26)13-12-21(31)14-22(32)15-23(33)34-3/h4-13,16,21,31H,14-15H2,1-3H3/b13-12+/t21-/m1/s1
InChIKeyMDMAPFAOGSTGAH-JNCYCUAHSA-N
MW468.50 g/mol
LogP4.97
Rot. Bonds9

About methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate

methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 14849791) has the molecular formula C26H26F2N2O4 and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID14849791
Molecular FormulaC26H26F2N2O4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Namemethyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)C[C@H](O)/C=C/n1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O4/c1-16(2)26-29-24(17-4-8-19(27)9-5-17)25(18-6-10-20(28)11-7-18)30(26)13-12-21(31)14-22(32)15-23(33)34-3/h4-13,16,21,31H,14-15H2,1-3H3/b13-12+/t21-/m1/s1
InChIKeyMDMAPFAOGSTGAH-JNCYCUAHSA-N
XLogP4.97
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57274137
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (E,3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate
CID 14849798
[(1S)-2-hydroxy-1,2,2-triphenylethyl] (3S)-5-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3-hydroxypent-4-enoate
CID 54137640
(E)-7-[4-[3-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942712
(3S,5R)-7-[5-(2-anilinopyrimidin-4-yl)-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68917829
(E)-7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14975618
(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942717
methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968168
methyl (E)-7-[5-(4-fluorophenyl)-3-methyl-2-oxo-1-phenylimidazol-4-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14459258
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 67751615
methyl 5-(4-fluorophenyl)-5-hydroxy-3-oxopentanoate
CID 53235616
methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968172

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate (CID 14849791) is methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate is COC(=O)CC(=O)C[C@H](O)/C=C/n1c(C(C)C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is MDMAPFAOGSTGAH-JNCYCUAHSA-N. The full InChI is InChI=1S/C26H26F2N2O4/c1-16(2)26-29-24(17-4-8-19(27)9-5-17)25(18-6-10-20(28)11-7-18)30(26)13-12-21(31)14-22(32)15-23(33)34-3/h4-13,16,21,31H,14-15H2,1-3H3/b13-12+/t21-/m1/s1.
What are the key properties of methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate?
methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 468.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 14849791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).