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

C22H17NO2 — CID 15487484

IUPAC4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C22H17NO2/c1-14-3-2-4-15-5-10-18(13-19(14)15)21-12-11-20(23-21)16-6-8-17(9-7-16)22(24)25/h2-13,23H,1H3,(H,24,25)
InChIKeySYDMYPUBSYYZJM-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.51
Rot. Bonds3

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

4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 15487484) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID15487484
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C22H17NO2/c1-14-3-2-4-15-5-10-18(13-19(14)15)21-12-11-20(23-21)16-6-8-17(9-7-16)22(24)25/h2-13,23H,1H3,(H,24,25)
InChIKeySYDMYPUBSYYZJM-UHFFFAOYSA-N
XLogP5.51
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 15487484) is 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12.
What is the InChIKey of 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is SYDMYPUBSYYZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c1-14-3-2-4-15-5-10-18(13-19(14)15)21-12-11-20(23-21)16-6-8-17(9-7-16)22(24)25/h2-13,23H,1H3,(H,24,25).
What are the key properties of 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 15487484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).