4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine

C27H30ClN3O3 — CID 71051988

IUPAC4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine
SMILESCCCCOc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)o1
InChIInChI=1S/C27H30ClN3O3/c1-2-3-12-33-25-8-5-21(28)16-20(25)17-22-6-9-26(34-22)27-29-23-7-4-19(15-24(23)30-27)18-31-10-13-32-14-11-31/h4-9,15-16H,2-3,10-14,17-18H2,1H3,(H,29,30)
InChIKeyUAFZQZBKQNEBCP-UHFFFAOYSA-N
MW480.01 g/mol
LogP6.08
Rot. Bonds9

About 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine

4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine (PubChem CID 71051988) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine
PubChem CID71051988
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine
SMILESCCCCOc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)o1
InChIInChI=1S/C27H30ClN3O3/c1-2-3-12-33-25-8-5-21(28)16-20(25)17-22-6-9-26(34-22)27-29-23-7-4-19(15-24(23)30-27)18-31-10-13-32-14-11-31/h4-9,15-16H,2-3,10-14,17-18H2,1H3,(H,29,30)
InChIKeyUAFZQZBKQNEBCP-UHFFFAOYSA-N
XLogP6.08
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine?
The IUPAC name of 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine (CID 71051988) is 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine?
The canonical SMILES for 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine is CCCCOc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)o1.
What is the InChIKey of 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine?
The InChIKey is UAFZQZBKQNEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-2-3-12-33-25-8-5-21(28)16-20(25)17-22-6-9-26(34-22)27-29-23-7-4-19(15-24(23)30-27)18-31-10-13-32-14-11-31/h4-9,15-16H,2-3,10-14,17-18H2,1H3,(H,29,30).
What are the key properties of 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine?
4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine has a molecular weight of 480.01 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[(2-butoxy-5-chlorophenyl)methyl]furan-2-yl]-3H-benzimidazol-5-yl]methyl]morpholine is sourced from PubChem (CID 71051988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).