4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid

C16H17NO3 — CID 1485146

IUPAC4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO3/c1-16(2,3)12-6-4-10(5-7-12)14(18)11-8-13(15(19)20)17-9-11/h4-9,17H,1-3H3,(H,19,20)
InChIKeyDIBFLOLYXJEVQF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.24
Rot. Bonds3

About 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid

4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 1485146) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID1485146
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1
InChIInChI=1S/C16H17NO3/c1-16(2,3)12-6-4-10(5-7-12)14(18)11-8-13(15(19)20)17-9-11/h4-9,17H,1-3H3,(H,19,20)
InChIKeyDIBFLOLYXJEVQF-UHFFFAOYSA-N
XLogP3.24
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid (CID 1485146) is 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1.
What is the InChIKey of 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is DIBFLOLYXJEVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-16(2,3)12-6-4-10(5-7-12)14(18)11-8-13(15(19)20)17-9-11/h4-9,17H,1-3H3,(H,19,20).
What are the key properties of 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid?
4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 1485146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).