2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid

C21H17NO5 — CID 11132221

IUPAC2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)c2cc(C(=O)c3ccccc3)n(CC(=O)O)c2)cc1
InChIInChI=1S/C21H17NO5/c1-27-17-9-7-15(8-10-17)20(25)16-11-18(22(12-16)13-19(23)24)21(26)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,24)
InChIKeyZUKFQVKSOYCCDT-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.04
Rot. Bonds7

About 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid

2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid (PubChem CID 11132221) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
PubChem CID11132221
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)c2cc(C(=O)c3ccccc3)n(CC(=O)O)c2)cc1
InChIInChI=1S/C21H17NO5/c1-27-17-9-7-15(8-10-17)20(25)16-11-18(22(12-16)13-19(23)24)21(26)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,24)
InChIKeyZUKFQVKSOYCCDT-UHFFFAOYSA-N
XLogP3.04
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetate
CID 11069204
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 15621221
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
4-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340369
(4-methoxyphenyl)-phenylmethanone;(4-octylphenyl)-phenylmethanone
CID 67686863
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 126958708

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid (CID 11132221) is 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid is COc1ccc(C(=O)c2cc(C(=O)c3ccccc3)n(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The InChIKey is ZUKFQVKSOYCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-27-17-9-7-15(8-10-17)20(25)16-11-18(22(12-16)13-19(23)24)21(26)14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid has a molecular weight of 363.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzoyl-4-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 11132221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).