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

C27H19NO2 — CID 15491152

IUPAC4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc4cccc(-c5ccccc5)c4c3)[nH]2)cc1
InChIInChI=1S/C27H19NO2/c29-27(30)21-12-10-20(11-13-21)25-15-16-26(28-25)22-14-9-19-7-4-8-23(24(19)17-22)18-5-2-1-3-6-18/h1-17,28H,(H,29,30)
InChIKeyXDVXUUZPLARAPP-UHFFFAOYSA-N
MW389.45 g/mol
LogP6.87
Rot. Bonds4

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

4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 15491152) has the molecular formula C27H19NO2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID15491152
Molecular FormulaC27H19NO2
Molecular Weight389.45 g/mol
Exact Mass389.14
IUPAC Name4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3ccc4cccc(-c5ccccc5)c4c3)[nH]2)cc1
InChIInChI=1S/C27H19NO2/c29-27(30)21-12-10-20(11-13-21)25-15-16-26(28-25)22-14-9-19-7-4-8-23(24(19)17-22)18-5-2-1-3-6-18/h1-17,28H,(H,29,30)
InChIKeyXDVXUUZPLARAPP-UHFFFAOYSA-N
XLogP6.87
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 15491152) is 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3ccc4cccc(-c5ccccc5)c4c3)[nH]2)cc1.
What is the InChIKey of 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is XDVXUUZPLARAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO2/c29-27(30)21-12-10-20(11-13-21)25-15-16-26(28-25)22-14-9-19-7-4-8-23(24(19)17-22)18-5-2-1-3-6-18/h1-17,28H,(H,29,30).
What are the key properties of 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 389.45 g/mol, XLogP of 6.87, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(8-phenylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 15491152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).