2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole

C21H23NO — CID 144565378

IUPAC2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole
SMILESC=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccccc1OC
InChIInChI=1S/C21H23NO/c1-6-8-12-18-16(3)17(4)19(13-9-7-2)22(18)20-14-10-11-15-21(20)23-5/h6-15H,1-2H2,3-5H3/b12-8-,13-9-
InChIKeyLVUBRBPCDYWFJU-JMVBYTIWSA-N
MW305.42 g/mol
LogP5.50
Rot. Bonds6

About 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole

2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole (PubChem CID 144565378) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole.

Molecular Properties

Compound Name2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole
PubChem CID144565378
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole
SMILESC=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccccc1OC
InChIInChI=1S/C21H23NO/c1-6-8-12-18-16(3)17(4)19(13-9-7-2)22(18)20-14-10-11-15-21(20)23-5/h6-15H,1-2H2,3-5H3/b12-8-,13-9-
InChIKeyLVUBRBPCDYWFJU-JMVBYTIWSA-N
XLogP5.50
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole?
The IUPAC name of 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole (CID 144565378) is 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole.
What is the SMILES notation for 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole?
The canonical SMILES for 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole is C=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccccc1OC.
What is the InChIKey of 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole?
The InChIKey is LVUBRBPCDYWFJU-JMVBYTIWSA-N. The full InChI is InChI=1S/C21H23NO/c1-6-8-12-18-16(3)17(4)19(13-9-7-2)22(18)20-14-10-11-15-21(20)23-5/h6-15H,1-2H2,3-5H3/b12-8-,13-9-.
What are the key properties of 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole?
2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole has a molecular weight of 305.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(1Z)-buta-1,3-dienyl]-1-(2-methoxyphenyl)-3,4-dimethylpyrrole is sourced from PubChem (CID 144565378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).