1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole

C23H25F2NO3S — CID 127025855

IUPAC1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C23H25F2NO3S/c1-4-12-29-13-11-18-14-23(17-5-8-20(9-6-17)30(3,27)28)26(16(18)2)19-7-10-21(24)22(25)15-19/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyHTARZKYTCQVFSW-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.10
Rot. Bonds8

About 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole

1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole (PubChem CID 127025855) has the molecular formula C23H25F2NO3S and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole
PubChem CID127025855
Molecular FormulaC23H25F2NO3S
Molecular Weight433.52 g/mol
Exact Mass433.15
IUPAC Name1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole
SMILESCCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C23H25F2NO3S/c1-4-12-29-13-11-18-14-23(17-5-8-20(9-6-17)30(3,27)28)26(16(18)2)19-7-10-21(24)22(25)15-19/h5-10,14-15H,4,11-13H2,1-3H3
InChIKeyHTARZKYTCQVFSW-UHFFFAOYSA-N
XLogP5.10
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole?
The IUPAC name of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole (CID 127025855) is 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole is CCCOCCc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole?
The InChIKey is HTARZKYTCQVFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3S/c1-4-12-29-13-11-18-14-23(17-5-8-20(9-6-17)30(3,27)28)26(16(18)2)19-7-10-21(24)22(25)15-19/h5-10,14-15H,4,11-13H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole?
1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole has a molecular weight of 433.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propoxyethyl)pyrrole is sourced from PubChem (CID 127025855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).