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

C24H22N2O2 — CID 22985614

IUPAC4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12
InChIInChI=1S/C24H22N2O2/c1-14(2)18-5-4-6-19-15(3)13-22(26-23(18)19)21-12-11-20(25-21)16-7-9-17(10-8-16)24(27)28/h4-14,25H,1-3H3,(H,27,28)
InChIKeyQYQPQCDVYXLSSA-UHFFFAOYSA-N
MW370.45 g/mol
LogP6.03
Rot. Bonds4

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

4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 22985614) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID22985614
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12
InChIInChI=1S/C24H22N2O2/c1-14(2)18-5-4-6-19-15(3)13-22(26-23(18)19)21-12-11-20(25-21)16-7-9-17(10-8-16)24(27)28/h4-14,25H,1-3H3,(H,27,28)
InChIKeyQYQPQCDVYXLSSA-UHFFFAOYSA-N
XLogP6.03
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 698707
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Acridine-9-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 22985614) is 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12.
What is the InChIKey of 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is QYQPQCDVYXLSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-14(2)18-5-4-6-19-15(3)13-22(26-23(18)19)21-12-11-20(25-21)16-7-9-17(10-8-16)24(27)28/h4-14,25H,1-3H3,(H,27,28).
What are the key properties of 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 22985614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).