methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate

C27H29F2NO4 — CID 14968168

IUPACmethyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/n1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H29F2NO4/c1-17(2)25-16-24(18-4-8-20(28)9-5-18)27(19-6-10-21(29)11-7-19)30(25)13-12-22(31)14-23(32)15-26(33)34-3/h4-13,16-17,22-23,31-32H,14-15H2,1-3H3/b13-12+
InChIKeyWCGVTMHGMJNURR-OUKQBFOZSA-N
MW469.53 g/mol
LogP5.37
Rot. Bonds9

About methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate

methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 14968168) has the molecular formula C27H29F2NO4 and a molecular weight of 469.53 g/mol. Its IUPAC name is methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID14968168
Molecular FormulaC27H29F2NO4
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Namemethyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)CC(O)CC(O)/C=C/n1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H29F2NO4/c1-17(2)25-16-24(18-4-8-20(28)9-5-18)27(19-6-10-21(29)11-7-19)30(25)13-12-22(31)14-23(32)15-26(33)34-3/h4-13,16-17,22-23,31-32H,14-15H2,1-3H3/b13-12+
InChIKeyWCGVTMHGMJNURR-OUKQBFOZSA-N
XLogP5.37
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (E)-7-[3-(3-chlorophenyl)-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
CID 14968172
(3R,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57274137
(E)-7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14975618
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 71019865
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
methyl (E,5S)-7-[4,5-bis(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-5-hydroxy-3-oxohept-6-enoate
CID 14849791
(E)-7-[4-[3-(dimethylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942712
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
CID 143450704
methyl (E,3S,5S)-3,5-dihydroxy-7-(5-methyl-3-phenylfuran-2-yl)hept-6-enoate
CID 70416530
(E)-7-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67942717
methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 91433109
methyl (3R,5S)-3,5-dihydroxy-7-phenylhept-6-enoate
CID 54384932

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate (CID 14968168) is methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate is COC(=O)CC(O)CC(O)/C=C/n1c(C(C)C)cc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is WCGVTMHGMJNURR-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H29F2NO4/c1-17(2)25-16-24(18-4-8-20(28)9-5-18)27(19-6-10-21(29)11-7-19)30(25)13-12-22(31)14-23(32)15-26(33)34-3/h4-13,16-17,22-23,31-32H,14-15H2,1-3H3/b13-12+.
What are the key properties of methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate?
methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 469.53 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 14968168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).