1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

C34H39N3O3 — CID 17005117

About 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 17005117) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 17005117
• Molecular Formula: C34H39N3O3
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.30
• IUPAC Name: 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: C=CCc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(CCCC)cc4)C3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C34H39N3O3/c1-4-6-11-25-14-17-28(18-15-25)37-24-27(23-33(37)38)34-35-29-12-7-8-13-30(29)36(34)20-9-21-40-31-19-16-26(10-5-2)22-32(31)39-3/h5,7-8,12-19,22,27H,2,4,6,9-11,20-21,23-24H2,1,3H3
• InChIKey: NTXOVRLJQABXFR-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 17005117) is 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is C=CCc1ccc(OCCCn2c(C3CC(=O)N(c4ccc(CCCC)cc4)C3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is NTXOVRLJQABXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-4-6-11-25-14-17-28(18-15-25)37-24-27(23-33(37)38)34-35-29-12-7-8-13-30(29)36(34)20-9-21-40-31-19-16-26(10-5-2)22-32(31)39-3/h5,7-8,12-19,22,27H,2,4,6,9-11,20-21,23-24H2,1,3H3.

What are the key properties of 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 537.70 g/mol, XLogP of 7.11, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylphenyl)-4-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 17005117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).