4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid

C34H25NO3 — CID 11591337

IUPAC4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4-c4ccccc4)ccc3c2)cc1
InChIInChI=1S/C34H25NO3/c36-34(37)26-13-11-24(12-14-26)23-38-31-18-17-27-21-29(16-15-28(27)22-31)33-20-19-32(25-7-3-1-4-8-25)35(33)30-9-5-2-6-10-30/h1-22H,23H2,(H,36,37)
InChIKeyKQALUCCAFFZUBB-UHFFFAOYSA-N
MW495.58 g/mol
LogP8.24
Rot. Bonds7

About 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid

4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 11591337) has the molecular formula C34H25NO3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid
PubChem CID11591337
Molecular FormulaC34H25NO3
Molecular Weight495.58 g/mol
Exact Mass495.18
IUPAC Name4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4-c4ccccc4)ccc3c2)cc1
InChIInChI=1S/C34H25NO3/c36-34(37)26-13-11-24(12-14-26)23-38-31-18-17-27-21-29(16-15-28(27)22-31)33-20-19-32(25-7-3-1-4-8-25)35(33)30-9-5-2-6-10-30/h1-22H,23H2,(H,36,37)
InChIKeyKQALUCCAFFZUBB-UHFFFAOYSA-N
XLogP8.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid (CID 11591337) is 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3cc(-c4ccc(-c5ccccc5)n4-c4ccccc4)ccc3c2)cc1.
What is the InChIKey of 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid?
The InChIKey is KQALUCCAFFZUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO3/c36-34(37)26-13-11-24(12-14-26)23-38-31-18-17-27-21-29(16-15-28(27)22-31)33-20-19-32(25-7-3-1-4-8-25)35(33)30-9-5-2-6-10-30/h1-22H,23H2,(H,36,37).
What are the key properties of 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid?
4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 495.58 g/mol, XLogP of 8.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,5-diphenylpyrrol-2-yl)naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 11591337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).