2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid

C21H19NO4 — CID 54131688

IUPAC2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCOc1ccc(-c2ccc(C(=O)c3ccc(CC(=O)O)n3C)cc2)cc1
InChIInChI=1S/C21H19NO4/c1-22-17(13-20(23)24)9-12-19(22)21(25)16-5-3-14(4-6-16)15-7-10-18(26-2)11-8-15/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyNUUTZLNYJSBJBW-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.56
Rot. Bonds6

About 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid

2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid (PubChem CID 54131688) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
PubChem CID54131688
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
SMILESCOc1ccc(-c2ccc(C(=O)c3ccc(CC(=O)O)n3C)cc2)cc1
InChIInChI=1S/C21H19NO4/c1-22-17(13-20(23)24)9-12-19(22)21(25)16-5-3-14(4-6-16)15-7-10-18(26-2)11-8-15/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyNUUTZLNYJSBJBW-UHFFFAOYSA-N
XLogP3.56
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-methyl-5-[4-[3-(trifluoromethyl)phenyl]benzoyl]pyrrol-2-yl]acetic acid
CID 54424803
2-[1-methyl-5-[4-(2-phenylethyl)benzoyl]pyrrol-2-yl]acetic acid
CID 67677357
2-[5-[4-[(4-butylphenyl)methoxy]benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54002520
2-[[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]methyl]benzonitrile
CID 140996318
amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
2-[5-(4-methoxybenzoyl)-1-methylpyrrol-2-yl]-1-phenylethanesulfonamide
CID 67611137
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
(4-fluoro-1,5-dimethylpyrrol-2-yl)-(4-methoxyphenyl)methanone
CID 67575174
2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 15621221
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid (CID 54131688) is 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid is COc1ccc(-c2ccc(C(=O)c3ccc(CC(=O)O)n3C)cc2)cc1.
What is the InChIKey of 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
The InChIKey is NUUTZLNYJSBJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-22-17(13-20(23)24)9-12-19(22)21(25)16-5-3-14(4-6-16)15-7-10-18(26-2)11-8-15/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid?
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 54131688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).