1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione

C31H34N2O8 — CID 102394466

IUPAC1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione
SMILESCOc1cc(-c2ccc(C(=O)CC(=O)c3ccc(-c4cc(OC)c(OC)c(OC)c4)n3C)n2C)cc(OC)c1OC
InChIInChI=1S/C31H34N2O8/c1-32-20(18-13-26(36-3)30(40-7)27(14-18)37-4)9-11-22(32)24(34)17-25(35)23-12-10-21(33(23)2)19-15-28(38-5)31(41-8)29(16-19)39-6/h9-16H,17H2,1-8H3
InChIKeyONHLVKUTMUTHEW-UHFFFAOYSA-N
MW562.62 g/mol
LogP5.20
Rot. Bonds12

About 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione

1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione (PubChem CID 102394466) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione
PubChem CID102394466
Molecular FormulaC31H34N2O8
Molecular Weight562.62 g/mol
Exact Mass562.23
IUPAC Name1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione
SMILESCOc1cc(-c2ccc(C(=O)CC(=O)c3ccc(-c4cc(OC)c(OC)c(OC)c4)n3C)n2C)cc(OC)c1OC
InChIInChI=1S/C31H34N2O8/c1-32-20(18-13-26(36-3)30(40-7)27(14-18)37-4)9-11-22(32)24(34)17-25(35)23-12-10-21(33(23)2)19-15-28(38-5)31(41-8)29(16-19)39-6/h9-16H,17H2,1-8H3
InChIKeyONHLVKUTMUTHEW-UHFFFAOYSA-N
XLogP5.20
TPSA99.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione with MolForge

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Related Compounds

5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095061
4-(3,4,5-trimethoxyphenyl)benzamide
CID 39746262
1-(4-chlorophenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2136427
2-methyl-5-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 3351332
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064
methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
2-methyl-5-(4-methylphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 3863074
N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1132443
[1-phenyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl] benzoate
CID 141317691

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione?
The IUPAC name of 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione (CID 102394466) is 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione.
What is the SMILES notation for 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione?
The canonical SMILES for 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione is COc1cc(-c2ccc(C(=O)CC(=O)c3ccc(-c4cc(OC)c(OC)c(OC)c4)n3C)n2C)cc(OC)c1OC.
What is the InChIKey of 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione?
The InChIKey is ONHLVKUTMUTHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-32-20(18-13-26(36-3)30(40-7)27(14-18)37-4)9-11-22(32)24(34)17-25(35)23-12-10-21(33(23)2)19-15-28(38-5)31(41-8)29(16-19)39-6/h9-16H,17H2,1-8H3.
What are the key properties of 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione?
1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione has a molecular weight of 562.62 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione is sourced from PubChem (CID 102394466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).