methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate

C26H27F2NO6 — CID 176932924

IUPACmethyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(C(=O)c2ccc(CCOCCOCCO)cc2)c1-c1c(F)ccc(F)c1C
InChIInChI=1S/C26H27F2NO6/c1-16-20(27)7-8-21(28)22(16)23-19(26(32)33-2)15-29-24(23)25(31)18-5-3-17(4-6-18)9-11-34-13-14-35-12-10-30/h3-8,15,29-30H,9-14H2,1-2H3
InChIKeyKNIQVIPZAQPDLN-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.85
Rot. Bonds12

About methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate

methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate (PubChem CID 176932924) has the molecular formula C26H27F2NO6 and a molecular weight of 487.50 g/mol. Its IUPAC name is methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate
PubChem CID176932924
Molecular FormulaC26H27F2NO6
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC Namemethyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(C(=O)c2ccc(CCOCCOCCO)cc2)c1-c1c(F)ccc(F)c1C
InChIInChI=1S/C26H27F2NO6/c1-16-20(27)7-8-21(28)22(16)23-19(26(32)33-2)15-29-24(23)25(31)18-5-3-17(4-6-18)9-11-34-13-14-35-12-10-30/h3-8,15,29-30H,9-14H2,1-2H3
InChIKeyKNIQVIPZAQPDLN-UHFFFAOYSA-N
XLogP3.85
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylic acid;2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethanol;methanol
CID 176932960
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
CID 134272989
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[3-(2-hydroxyethylamino)-3-methylbutyl]benzoate
CID 70592976
methyl 4-[(E)-2-[2-(2-hydroxyethoxy)ethoxy]ethenyl]benzoate
CID 122582556
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 5-(2-hydroxyethyl)-2,3-dimethylbenzoate
CID 66956173
methyl 5-(4-bromobenzoyl)-2-fluorobenzoate
CID 66724811
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate (CID 176932924) is methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(C(=O)c2ccc(CCOCCOCCO)cc2)c1-c1c(F)ccc(F)c1C.
What is the InChIKey of methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is KNIQVIPZAQPDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO6/c1-16-20(27)7-8-21(28)22(16)23-19(26(32)33-2)15-29-24(23)25(31)18-5-3-17(4-6-18)9-11-34-13-14-35-12-10-30/h3-8,15,29-30H,9-14H2,1-2H3.
What are the key properties of methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate?
methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 487.50 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,6-difluoro-2-methylphenyl)-5-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 176932924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).