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

C28H32FNO6S — CID 19889910

IUPACethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
SMILESCCOC(=O)C(O)(O)CCC/C=C/c1c(C(C)C)cn(S(=O)(=O)c2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H32FNO6S/c1-4-36-27(31)28(32,33)18-10-6-9-13-24-25(20(2)3)19-30(26(24)21-14-16-22(29)17-15-21)37(34,35)23-11-7-5-8-12-23/h5,7-9,11-17,19-20,32-33H,4,6,10,18H2,1-3H3/b13-9+
InChIKeyVDBRANVZPAPYOV-UKTHLTGXSA-N
MW529.63 g/mol
LogP5.08
Rot. Bonds11

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

ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate (PubChem CID 19889910) has the molecular formula C28H32FNO6S and a molecular weight of 529.63 g/mol. Its IUPAC name is ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
PubChem CID19889910
Molecular FormulaC28H32FNO6S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Nameethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
SMILESCCOC(=O)C(O)(O)CCC/C=C/c1c(C(C)C)cn(S(=O)(=O)c2ccccc2)c1-c1ccc(F)cc1
InChIInChI=1S/C28H32FNO6S/c1-4-36-27(31)28(32,33)18-10-6-9-13-24-25(20(2)3)19-30(26(24)21-14-16-22(29)17-15-21)37(34,35)23-11-7-5-8-12-23/h5,7-9,11-17,19-20,32-33H,4,6,10,18H2,1-3H3/b13-9+
InChIKeyVDBRANVZPAPYOV-UKTHLTGXSA-N
XLogP5.08
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 55.08
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-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
CID 19889903
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
ethyl (E,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-3-enoate
CID 134950356
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
CID 118292990
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
CID 66452195
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
CID 25222910
2,3-dibutyl-1-(4-fluorophenyl)sulfonyl-4-phenylpyrrole
CID 102508742

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
The IUPAC name of ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate (CID 19889910) is ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
The canonical SMILES for ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate is CCOC(=O)C(O)(O)CCC/C=C/c1c(C(C)C)cn(S(=O)(=O)c2ccccc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
The InChIKey is VDBRANVZPAPYOV-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H32FNO6S/c1-4-36-27(31)28(32,33)18-10-6-9-13-24-25(20(2)3)19-30(26(24)21-14-16-22(29)17-15-21)37(34,35)23-11-7-5-8-12-23/h5,7-9,11-17,19-20,32-33H,4,6,10,18H2,1-3H3/b13-9+.
What are the key properties of ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate?
ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate has a molecular weight of 529.63 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate is sourced from PubChem (CID 19889910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).