4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid

C18H15NO2 — CID 58156749

IUPAC4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
SMILESCc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C18H15NO2/c1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21/h2-12H,1H3,(H,20,21)
InChIKeyLJZCXUAAVWPRSP-UHFFFAOYSA-N
MW277.32 g/mol
LogP4.15
Rot. Bonds3

About 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid

4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid (PubChem CID 58156749) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
PubChem CID58156749
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
SMILESCc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C18H15NO2/c1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21/h2-12H,1H3,(H,20,21)
InChIKeyLJZCXUAAVWPRSP-UHFFFAOYSA-N
XLogP4.15
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid (CID 58156749) is 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid is Cc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid?
The InChIKey is LJZCXUAAVWPRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-13-3-2-4-17(11-13)19-10-9-16(12-19)14-5-7-15(8-6-14)18(20)21/h2-12H,1H3,(H,20,21).
What are the key properties of 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid?
4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 58156749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).