3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid

C23H32FNO2 — CID 155368132

IUPAC3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCc1ccc(-c2c[nH]c(C(=O)O)c2F)c(C(C)C)c1
InChIInChI=1S/C23H32FNO2/c1-4-5-6-7-8-9-10-11-17-12-13-18(19(14-17)16(2)3)20-15-25-22(21(20)24)23(26)27/h12-16,25H,4-11H2,1-3H3,(H,26,27)
InChIKeyBUIDAUMCAGUSOH-UHFFFAOYSA-N
MW373.51 g/mol
LogP6.94
Rot. Bonds11

About 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid

3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 155368132) has the molecular formula C23H32FNO2 and a molecular weight of 373.51 g/mol. Its IUPAC name is 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid
PubChem CID155368132
Molecular FormulaC23H32FNO2
Molecular Weight373.51 g/mol
Exact Mass373.24
IUPAC Name3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid
SMILESCCCCCCCCCc1ccc(-c2c[nH]c(C(=O)O)c2F)c(C(C)C)c1
InChIInChI=1S/C23H32FNO2/c1-4-5-6-7-8-9-10-11-17-12-13-18(19(14-17)16(2)3)20-15-25-22(21(20)24)23(26)27/h12-16,25H,4-11H2,1-3H3,(H,26,27)
InChIKeyBUIDAUMCAGUSOH-UHFFFAOYSA-N
XLogP6.94
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.51
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid (CID 155368132) is 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid is CCCCCCCCCc1ccc(-c2c[nH]c(C(=O)O)c2F)c(C(C)C)c1.
What is the InChIKey of 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is BUIDAUMCAGUSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO2/c1-4-5-6-7-8-9-10-11-17-12-13-18(19(14-17)16(2)3)20-15-25-22(21(20)24)23(26)27/h12-16,25H,4-11H2,1-3H3,(H,26,27).
What are the key properties of 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid?
3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 373.51 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-nonyl-2-propan-2-ylphenyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 155368132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).