5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole

C19H19NO — CID 170941031

IUPAC5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole
SMILESC=C/C=C\c1cc(C)c(-c2c(C)oc3ccccc23)n1C
InChIInChI=1S/C19H19NO/c1-5-6-9-15-12-13(2)19(20(15)4)18-14(3)21-17-11-8-7-10-16(17)18/h5-12H,1H2,2-4H3/b9-6-
InChIKeyGJEXRBGKTBBLNE-TWGQIWQCSA-N
MW277.37 g/mol
LogP5.25
Rot. Bonds3

About 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole

5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole (PubChem CID 170941031) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole
PubChem CID170941031
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole
SMILESC=C/C=C\c1cc(C)c(-c2c(C)oc3ccccc23)n1C
InChIInChI=1S/C19H19NO/c1-5-6-9-15-12-13(2)19(20(15)4)18-14(3)21-17-11-8-7-10-16(17)18/h5-12H,1H2,2-4H3/b9-6-
InChIKeyGJEXRBGKTBBLNE-TWGQIWQCSA-N
XLogP5.25
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole (CID 170941031) is 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole is C=C/C=C\c1cc(C)c(-c2c(C)oc3ccccc23)n1C.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole?
The InChIKey is GJEXRBGKTBBLNE-TWGQIWQCSA-N. The full InChI is InChI=1S/C19H19NO/c1-5-6-9-15-12-13(2)19(20(15)4)18-14(3)21-17-11-8-7-10-16(17)18/h5-12H,1H2,2-4H3/b9-6-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole?
5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole has a molecular weight of 277.37 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-1,3-dimethyl-2-(2-methyl-1-benzofuran-3-yl)pyrrole is sourced from PubChem (CID 170941031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).