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

C25H24N2O2 — CID 22985571

IUPAC4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12
InChIInChI=1S/C25H24N2O2/c1-4-16-14-23(27-24-19(15(2)3)6-5-7-20(16)24)22-13-12-21(26-22)17-8-10-18(11-9-17)25(28)29/h5-15,26H,4H2,1-3H3,(H,28,29)
InChIKeyMJEHAIGDHOIAJW-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.28
Rot. Bonds5

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

4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 22985571) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID22985571
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12
InChIInChI=1S/C25H24N2O2/c1-4-16-14-23(27-24-19(15(2)3)6-5-7-20(16)24)22-13-12-21(26-22)17-8-10-18(11-9-17)25(28)29/h5-15,26H,4H2,1-3H3,(H,28,29)
InChIKeyMJEHAIGDHOIAJW-UHFFFAOYSA-N
XLogP6.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 22985571) is 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is CCc1cc(-c2ccc(-c3ccc(C(=O)O)cc3)[nH]2)nc2c(C(C)C)cccc12.
What is the InChIKey of 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is MJEHAIGDHOIAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-4-16-14-23(27-24-19(15(2)3)6-5-7-20(16)24)22-13-12-21(26-22)17-8-10-18(11-9-17)25(28)29/h5-15,26H,4H2,1-3H3,(H,28,29).
What are the key properties of 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 384.48 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethyl-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 22985571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).