4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

C23H19NO2 — CID 10065907

IUPAC4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc12
InChIInChI=1S/C23H19NO2/c1-14-3-4-15(2)20-13-18(9-10-19(14)20)22-12-11-21(24-22)16-5-7-17(8-6-16)23(25)26/h3-13,24H,1-2H3,(H,25,26)
InChIKeyNMDQLQUCDVIJQE-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.82
Rot. Bonds3

About 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 10065907) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID10065907
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc12
InChIInChI=1S/C23H19NO2/c1-14-3-4-15(2)20-13-18(9-10-19(14)20)22-12-11-21(24-22)16-5-7-17(8-6-16)23(25)26/h3-13,24H,1-2H3,(H,25,26)
InChIKeyNMDQLQUCDVIJQE-UHFFFAOYSA-N
XLogP5.82
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 10065907) is 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1ccc(C)c2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)ccc12.
What is the InChIKey of 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is NMDQLQUCDVIJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-14-3-4-15(2)20-13-18(9-10-19(14)20)22-12-11-21(24-22)16-5-7-17(8-6-16)23(25)26/h3-13,24H,1-2H3,(H,25,26).
What are the key properties of 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,8-dimethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 10065907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).