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

C42H63F2NO15 — CID 176932960

IUPAC4-(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
SMILESCCOCCOCCOCCOCCO.CO.Cc1c(F)ccc(F)c1-c1c(C(=O)O)c[nH]c1C(=O)c1ccc(CCOCCOCCOCCOCCOCCO)cc1
InChIInChI=1S/C31H37F2NO9.C10H22O5.CH4O/c1-21-25(32)6-7-26(33)27(21)28-24(31(37)38)20-34-29(28)30(36)23-4-2-22(3-5-23)8-10-39-12-14-41-16-18-43-19-17-42-15-13-40-11-9-35;1-2-12-5-6-14-9-10-15-8-7-13-4-3-11;1-2/h2-7,20,34-35H,8-19H2,1H3,(H,37,38);11H,2-10H2,1H3;2H,1H3
InChIKeyYGJRACBQYJUVHI-UHFFFAOYSA-N
MW859.95 g/mol
LogP3.49
Rot. Bonds33

About 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

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 (PubChem CID 176932960) has the molecular formula C42H63F2NO15 and a molecular weight of 859.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176932960
Molecular FormulaC42H63F2NO15
Molecular Weight859.95 g/mol
Exact Mass859.42
IUPAC Name4-(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
SMILESCCOCCOCCOCCOCCO.CO.Cc1c(F)ccc(F)c1-c1c(C(=O)O)c[nH]c1C(=O)c1ccc(CCOCCOCCOCCOCCOCCO)cc1
InChIInChI=1S/C31H37F2NO9.C10H22O5.CH4O/c1-21-25(32)6-7-26(33)27(21)28-24(31(37)38)20-34-29(28)30(36)23-4-2-22(3-5-23)8-10-39-12-14-41-16-18-43-19-17-42-15-13-40-11-9-35;1-2-12-5-6-14-9-10-15-8-7-13-4-3-11;1-2/h2-7,20,34-35H,8-19H2,1H3,(H,37,38);11H,2-10H2,1H3;2H,1H3
InChIKeyYGJRACBQYJUVHI-UHFFFAOYSA-N
XLogP3.49
TPSA213.92 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCCOCCOCCOCCO.CO.Cc1c(F)ccc(F)c1-c1c(C(=O)O)c[nH]c1C(=O)c1ccc(CCOCCOCCOCCOCCOCCO)cc1.
What is the InChIKey of 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?
The InChIKey is YGJRACBQYJUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2NO9.C10H22O5.CH4O/c1-21-25(32)6-7-26(33)27(21)28-24(31(37)38)20-34-29(28)30(36)23-4-2-22(3-5-23)8-10-39-12-14-41-16-18-43-19-17-42-15-13-40-11-9-35;1-2-12-5-6-14-9-10-15-8-7-13-4-3-11;1-2/h2-7,20,34-35H,8-19H2,1H3,(H,37,38);11H,2-10H2,1H3;2H,1H3.
What are the key properties of 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?
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 has a molecular weight of 859.95 g/mol, XLogP of 3.49, 33 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176932960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).