4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

C23H19NO3 — CID 15487482

IUPAC4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCOc1ccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1C
InChIInChI=1S/C23H19NO3/c1-14-19-13-18(8-3-15(19)9-12-22(14)27-2)21-11-10-20(24-21)16-4-6-17(7-5-16)23(25)26/h3-13,24H,1-2H3,(H,25,26)
InChIKeyINZUNTPHPBDZJJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.52
Rot. Bonds4

About 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 15487482) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID15487482
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCOc1ccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1C
InChIInChI=1S/C23H19NO3/c1-14-19-13-18(8-3-15(19)9-12-22(14)27-2)21-11-10-20(24-21)16-4-6-17(7-5-16)23(25)26/h3-13,24H,1-2H3,(H,25,26)
InChIKeyINZUNTPHPBDZJJ-UHFFFAOYSA-N
XLogP5.52
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(8-ethylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487485
4-[5-(8-propan-2-ylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 15487486
acetic acid;7-methoxy-8-methylnaphthalen-2-ol
CID 71322908
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
1-(6-methoxy-5-methylnaphthalen-2-yl)ethanone
CID 20641233
4-[[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]methyl]benzoic acid
CID 22568441
5-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 15687843
4-[4-[(E)-2-(4-methoxy-2,3,6-trimethylphenyl)ethenyl]phenyl]benzoic acid
CID 84820412
4-(6-amino-5-methoxy-2-pyridinyl)benzoic acid
CID 82556304
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 15487482) is 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is COc1ccc2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1C.
What is the InChIKey of 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is INZUNTPHPBDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-14-19-13-18(8-3-15(19)9-12-22(14)27-2)21-11-10-20(24-21)16-4-6-17(7-5-16)23(25)26/h3-13,24H,1-2H3,(H,25,26).
What are the key properties of 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 357.41 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-methoxy-8-methylnaphthalen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 15487482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).