4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid

C16H17NO3 — CID 114603347

IUPAC4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid
SMILESCCCc1ccc(-n2cc(C(C)=O)cc2C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-3-4-12-5-7-14(8-6-12)17-10-13(11(2)18)9-15(17)16(19)20/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyNILCNHPUJUWNSJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.33
Rot. Bonds5

About 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid

4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603347) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid
PubChem CID114603347
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid
SMILESCCCc1ccc(-n2cc(C(C)=O)cc2C(=O)O)cc1
InChIInChI=1S/C16H17NO3/c1-3-4-12-5-7-14(8-6-12)17-10-13(11(2)18)9-15(17)16(19)20/h5-10H,3-4H2,1-2H3,(H,19,20)
InChIKeyNILCNHPUJUWNSJ-UHFFFAOYSA-N
XLogP3.33
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid (CID 114603347) is 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid is CCCc1ccc(-n2cc(C(C)=O)cc2C(=O)O)cc1.
What is the InChIKey of 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is NILCNHPUJUWNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-4-12-5-7-14(8-6-12)17-10-13(11(2)18)9-15(17)16(19)20/h5-10H,3-4H2,1-2H3,(H,19,20).
What are the key properties of 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(4-propylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).