methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate

C24H30FNO6S — CID 67751615

IUPACmethyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCCS(=O)(=O)n1c(C)c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)OC)c1C(C)C
InChIInChI=1S/C24H30FNO6S/c1-6-33(30,31)26-16(4)23(17-7-9-18(25)10-8-17)21(24(26)15(2)3)12-11-19(27)13-20(28)14-22(29)32-5/h7-12,15,19,27H,6,13-14H2,1-5H3
InChIKeyCCAASEYOAOVLBR-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.82
Rot. Bonds10

About methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate

methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 67751615) has the molecular formula C24H30FNO6S and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID67751615
Molecular FormulaC24H30FNO6S
Molecular Weight479.57 g/mol
Exact Mass479.18
IUPAC Namemethyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCCS(=O)(=O)n1c(C)c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)OC)c1C(C)C
InChIInChI=1S/C24H30FNO6S/c1-6-33(30,31)26-16(4)23(17-7-9-18(25)10-8-17)21(24(26)15(2)3)12-11-19(27)13-20(28)14-22(29)32-5/h7-12,15,19,27H,6,13-14H2,1-5H3
InChIKeyCCAASEYOAOVLBR-UHFFFAOYSA-N
XLogP3.82
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate (CID 67751615) is methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate is CCS(=O)(=O)n1c(C)c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)OC)c1C(C)C.
What is the InChIKey of methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is CCAASEYOAOVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO6S/c1-6-33(30,31)26-16(4)23(17-7-9-18(25)10-8-17)21(24(26)15(2)3)12-11-19(27)13-20(28)14-22(29)32-5/h7-12,15,19,27H,6,13-14H2,1-5H3.
What are the key properties of methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate?
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 479.57 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 67751615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).