4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine

C21H27NO — CID 171068115

IUPAC4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine
SMILESC=C/C(C)=C(\C)N1CC(C)(c2cc3ccccc3o2)CC1(C)C
InChIInChI=1S/C21H27NO/c1-7-15(2)16(3)22-14-21(6,13-20(22,4)5)19-12-17-10-8-9-11-18(17)23-19/h7-12H,1,13-14H2,2-6H3/b16-15+
InChIKeyUCTWMFCPITVIOM-FOCLMDBBSA-N
MW309.45 g/mol
LogP5.65
Rot. Bonds3

About 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine

4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine (PubChem CID 171068115) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine
PubChem CID171068115
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine
SMILESC=C/C(C)=C(\C)N1CC(C)(c2cc3ccccc3o2)CC1(C)C
InChIInChI=1S/C21H27NO/c1-7-15(2)16(3)22-14-21(6,13-20(22,4)5)19-12-17-10-8-9-11-18(17)23-19/h7-12H,1,13-14H2,2-6H3/b16-15+
InChIKeyUCTWMFCPITVIOM-FOCLMDBBSA-N
XLogP5.65
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.65
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 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine?
The IUPAC name of 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine (CID 171068115) is 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine is C=C/C(C)=C(\C)N1CC(C)(c2cc3ccccc3o2)CC1(C)C.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine?
The InChIKey is UCTWMFCPITVIOM-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H27NO/c1-7-15(2)16(3)22-14-21(6,13-20(22,4)5)19-12-17-10-8-9-11-18(17)23-19/h7-12H,1,13-14H2,2-6H3/b16-15+.
What are the key properties of 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine?
4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine has a molecular weight of 309.45 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2,2,4-trimethyl-1-[(2E)-3-methylpenta-2,4-dien-2-yl]pyrrolidine is sourced from PubChem (CID 171068115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).