4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid

C15H13Cl2NO4 — CID 154631996

IUPAC4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid
SMILESCOC1(c2[nH]cc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1
InChIInChI=1S/C15H13Cl2NO4/c1-21-15(6-22-7-15)13-12(14(19)20)8(5-18-13)11-9(16)3-2-4-10(11)17/h2-5,18H,6-7H2,1H3,(H,19,20)
InChIKeyWYLNMTXVUKFICE-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.56
Rot. Bonds4

About 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid

4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid (PubChem CID 154631996) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid
PubChem CID154631996
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid
SMILESCOC1(c2[nH]cc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1
InChIInChI=1S/C15H13Cl2NO4/c1-21-15(6-22-7-15)13-12(14(19)20)8(5-18-13)11-9(16)3-2-4-10(11)17/h2-5,18H,6-7H2,1H3,(H,19,20)
InChIKeyWYLNMTXVUKFICE-UHFFFAOYSA-N
XLogP3.56
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid (CID 154631996) is 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid is COC1(c2[nH]cc(-c3c(Cl)cccc3Cl)c2C(=O)O)COC1.
What is the InChIKey of 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is WYLNMTXVUKFICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c1-21-15(6-22-7-15)13-12(14(19)20)8(5-18-13)11-9(16)3-2-4-10(11)17/h2-5,18H,6-7H2,1H3,(H,19,20).
What are the key properties of 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid?
4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 342.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-2-(3-methoxyoxetan-3-yl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 154631996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).