1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione

C25H22N2O4 — CID 102394420

IUPAC1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione
SMILESCOc1ccccc1-c1ccc(C(=O)CC(=O)c2ccc(-c3ccccc3OC)[nH]2)[nH]1
InChIInChI=1S/C25H22N2O4/c1-30-24-9-5-3-7-16(24)18-11-13-20(26-18)22(28)15-23(29)21-14-12-19(27-21)17-8-4-6-10-25(17)31-2/h3-14,26-27H,15H2,1-2H3
InChIKeyZVBPYKCPOKDFOV-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.15
Rot. Bonds8

About 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione

1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione (PubChem CID 102394420) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione
PubChem CID102394420
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione
SMILESCOc1ccccc1-c1ccc(C(=O)CC(=O)c2ccc(-c3ccccc3OC)[nH]2)[nH]1
InChIInChI=1S/C25H22N2O4/c1-30-24-9-5-3-7-16(24)18-11-13-20(26-18)22(28)15-23(29)21-14-12-19(27-21)17-8-4-6-10-25(17)31-2/h3-14,26-27H,15H2,1-2H3
InChIKeyZVBPYKCPOKDFOV-UHFFFAOYSA-N
XLogP5.15
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 22507236
methyl 5-(2-aminophenyl)-1H-pyrrole-2-carboxylate
CID 117222306
methyl 5-(2-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117222354
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
3-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid
CID 54472162
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-[2-amino-5-(2-methoxyphenyl)-1H-pyrrol-3-yl]propanoic acid
CID 18695656
3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-(2-methoxyphenyl)-1H-pyridin-2-one
CID 138054672
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
3-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]-2-methylpropanoic acid
CID 116878905

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione?
The IUPAC name of 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione (CID 102394420) is 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione.
What is the SMILES notation for 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione?
The canonical SMILES for 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione is COc1ccccc1-c1ccc(C(=O)CC(=O)c2ccc(-c3ccccc3OC)[nH]2)[nH]1.
What is the InChIKey of 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione?
The InChIKey is ZVBPYKCPOKDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-30-24-9-5-3-7-16(24)18-11-13-20(26-18)22(28)15-23(29)21-14-12-19(27-21)17-8-4-6-10-25(17)31-2/h3-14,26-27H,15H2,1-2H3.
What are the key properties of 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione?
1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-(2-methoxyphenyl)-1H-pyrrol-2-yl]propane-1,3-dione is sourced from PubChem (CID 102394420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).