4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid

C29H24N2O2 — CID 10094345

IUPAC4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12
InChIInChI=1S/C29H24N2O2/c1-18(2)22-9-6-10-23-24(19-7-4-3-5-8-19)17-27(31-28(22)23)26-16-15-25(30-26)20-11-13-21(14-12-20)29(32)33/h3-18,30H,1-2H3,(H,32,33)
InChIKeyLSGNKLDHMQVTEK-UHFFFAOYSA-N
MW432.52 g/mol
LogP7.39
Rot. Bonds5

About 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 10094345) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID10094345
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Name4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12
InChIInChI=1S/C29H24N2O2/c1-18(2)22-9-6-10-23-24(19-7-4-3-5-8-19)17-27(31-28(22)23)26-16-15-25(30-26)20-11-13-21(14-12-20)29(32)33/h3-18,30H,1-2H3,(H,32,33)
InChIKeyLSGNKLDHMQVTEK-UHFFFAOYSA-N
XLogP7.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 10094345) is 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is CC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12.
What is the InChIKey of 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is LSGNKLDHMQVTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-18(2)22-9-6-10-23-24(19-7-4-3-5-8-19)17-27(31-28(22)23)26-16-15-25(30-26)20-11-13-21(14-12-20)29(32)33/h3-18,30H,1-2H3,(H,32,33).
What are the key properties of 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-phenyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 10094345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).