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

C22H19NO6 — CID 10023480

IUPAC2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)c2cc(C(=O)c3ccc(OC)cc3)n(CC(=O)O)c2)cc1
InChIInChI=1S/C22H19NO6/c1-28-17-7-3-14(4-8-17)21(26)16-11-19(23(12-16)13-20(24)25)22(27)15-5-9-18(29-2)10-6-15/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyOOZHFYDENDULFV-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.05
Rot. Bonds8

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

2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid (PubChem CID 10023480) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
PubChem CID10023480
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)c2cc(C(=O)c3ccc(OC)cc3)n(CC(=O)O)c2)cc1
InChIInChI=1S/C22H19NO6/c1-28-17-7-3-14(4-8-17)21(26)16-11-19(23(12-16)13-20(24)25)22(27)15-5-9-18(29-2)10-6-15/h3-12H,13H2,1-2H3,(H,24,25)
InChIKeyOOZHFYDENDULFV-UHFFFAOYSA-N
XLogP3.05
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Jwh 302
CID 11493740
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Pyrrole-derivative1
CID 21101227
Duometacin
CID 71912
(5-(4-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418354
5-(4-Methoxy-phenyl)-1-vinyl-1H-pyrrole-2-carboxylic acid
CID 773799
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
Anirolac
CID 47975
3-Ethoxycarbonyl-1-[2-(4-methoxy-phenyl)-2-oxo-ethyl]-pyridinium
CID 10959850
N-[(E)-(dimethylamino)methylidene]-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 3713600
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid (CID 10023480) is 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid is COc1ccc(C(=O)c2cc(C(=O)c3ccc(OC)cc3)n(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The InChIKey is OOZHFYDENDULFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c1-28-17-7-3-14(4-8-17)21(26)16-11-19(23(12-16)13-20(24)25)22(27)15-5-9-18(29-2)10-6-15/h3-12H,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid has a molecular weight of 393.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(4-methoxybenzoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 10023480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).