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

C24H32FNO6S — CID 19889903

IUPACethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
SMILESCCOC(=O)C(O)(O)CCC/C=C/c1c(-c2ccc(F)cc2)c(C)n(S(C)(=O)=O)c1C(C)C
InChIInChI=1S/C24H32FNO6S/c1-6-32-23(27)24(28,29)15-9-7-8-10-20-21(18-11-13-19(25)14-12-18)17(4)26(33(5,30)31)22(20)16(2)3/h8,10-14,16,28-29H,6-7,9,15H2,1-5H3/b10-8+
InChIKeyKOMFLGKZVAQHJV-CSKARUKUSA-N
MW481.59 g/mol
LogP3.96
Rot. Bonds10

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

ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate (PubChem CID 19889903) has the molecular formula C24H32FNO6S and a molecular weight of 481.59 g/mol. Its IUPAC name is ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
PubChem CID19889903
Molecular FormulaC24H32FNO6S
Molecular Weight481.59 g/mol
Exact Mass481.19
IUPAC Nameethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
SMILESCCOC(=O)C(O)(O)CCC/C=C/c1c(-c2ccc(F)cc2)c(C)n(S(C)(=O)=O)c1C(C)C
InChIInChI=1S/C24H32FNO6S/c1-6-32-23(27)24(28,29)15-9-7-8-10-20-21(18-11-13-19(25)14-12-18)17(4)26(33(5,30)31)22(20)16(2)3/h8,10-14,16,28-29H,6-7,9,15H2,1-5H3/b10-8+
InChIKeyKOMFLGKZVAQHJV-CSKARUKUSA-N
XLogP3.96
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
CID 19889910
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 67751615
7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid
CID 74057344
sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate
CID 66851742
7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid
CID 70376745
ethyl 2-[1-(4-fluorophenyl)-2-methyl-5-methylsulfonyl-4-phenylpyrrol-3-yl]butanoate
CID 68907315
ethyl 4-(4-fluorophenyl)-5-(hydroxymethyl)-1-methyl-6-oxo-2-propan-2-ylpyridine-3-carboxylate
CID 14726081
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl 8-(4-fluorophenyl)-4-methyl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035682
[4-(4-fluorophenyl)-2-methyl-5-[(E)-pent-1-enyl]-6-propan-2-yl-3-pyridinyl]methanol
CID 22004996
ethyl 2-(4-fluorophenyl)-2-(propan-2-ylamino)butanoate
CID 60786506
tert-butyl-[[4-(4-fluorophenyl)-2-methyl-5-pent-1-enyl-6-propan-2-yl-3-pyridinyl]methoxy]-dimethylsilane
CID 67483459

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
The IUPAC name of ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate (CID 19889903) is ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
The canonical SMILES for ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate is CCOC(=O)C(O)(O)CCC/C=C/c1c(-c2ccc(F)cc2)c(C)n(S(C)(=O)=O)c1C(C)C.
What is the InChIKey of ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
The InChIKey is KOMFLGKZVAQHJV-CSKARUKUSA-N. The full InChI is InChI=1S/C24H32FNO6S/c1-6-32-23(27)24(28,29)15-9-7-8-10-20-21(18-11-13-19(25)14-12-18)17(4)26(33(5,30)31)22(20)16(2)3/h8,10-14,16,28-29H,6-7,9,15H2,1-5H3/b10-8+.
What are the key properties of ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate has a molecular weight of 481.59 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate is sourced from PubChem (CID 19889903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).