1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid

C14H15NO3 — CID 90488087

IUPAC1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(-c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-15-9-11(8-13(15)14(16)17)10-4-6-12(18-2)7-5-10/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyIWXWJYAXBMTJGT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.88
Rot. Bonds4

About 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid

1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 90488087) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID90488087
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCCn1cc(-c2ccc(OC)cc2)cc1C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-15-9-11(8-13(15)14(16)17)10-4-6-12(18-2)7-5-10/h4-9H,3H2,1-2H3,(H,16,17)
InChIKeyIWXWJYAXBMTJGT-UHFFFAOYSA-N
XLogP2.88
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid (CID 90488087) is 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid is CCn1cc(-c2ccc(OC)cc2)cc1C(=O)O.
What is the InChIKey of 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is IWXWJYAXBMTJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-15-9-11(8-13(15)14(16)17)10-4-6-12(18-2)7-5-10/h4-9H,3H2,1-2H3,(H,16,17).
What are the key properties of 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid?
1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 90488087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).