3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione

C40H39N3O5 — CID 59152028

IUPAC3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
SMILESCCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CCCCOc2ccc(-c3c(Cc4ccccc4)cnc4c(C)cccc34)cc2)C1=O
InChIInChI=1S/C40H39N3O5/c1-3-40(31-16-19-34-35(25-31)48-23-22-47-34)38(44)43(39(45)42-40)20-7-8-21-46-32-17-14-29(15-18-32)36-30(24-28-11-5-4-6-12-28)26-41-37-27(2)10-9-13-33(36)37/h4-6,9-19,25-26H,3,7-8,20-24H2,1-2H3,(H,42,45)
InChIKeyNZGKZOLYWBFIIG-UHFFFAOYSA-N
MW641.77 g/mol
LogP7.59
Rot. Bonds11

About 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione

3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (PubChem CID 59152028) has the molecular formula C40H39N3O5 and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
PubChem CID59152028
Molecular FormulaC40H39N3O5
Molecular Weight641.77 g/mol
Exact Mass641.29
IUPAC Name3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione
SMILESCCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CCCCOc2ccc(-c3c(Cc4ccccc4)cnc4c(C)cccc34)cc2)C1=O
InChIInChI=1S/C40H39N3O5/c1-3-40(31-16-19-34-35(25-31)48-23-22-47-34)38(44)43(39(45)42-40)20-7-8-21-46-32-17-14-29(15-18-32)36-30(24-28-11-5-4-6-12-28)26-41-37-27(2)10-9-13-33(36)37/h4-6,9-19,25-26H,3,7-8,20-24H2,1-2H3,(H,42,45)
InChIKeyNZGKZOLYWBFIIG-UHFFFAOYSA-N
XLogP7.59
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione (CID 59152028) is 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is CCC1(c2ccc3c(c2)OCCO3)NC(=O)N(CCCCOc2ccc(-c3c(Cc4ccccc4)cnc4c(C)cccc34)cc2)C1=O.
What is the InChIKey of 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
The InChIKey is NZGKZOLYWBFIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O5/c1-3-40(31-16-19-34-35(25-31)48-23-22-47-34)38(44)43(39(45)42-40)20-7-8-21-46-32-17-14-29(15-18-32)36-30(24-28-11-5-4-6-12-28)26-41-37-27(2)10-9-13-33(36)37/h4-6,9-19,25-26H,3,7-8,20-24H2,1-2H3,(H,42,45).
What are the key properties of 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione?
3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione has a molecular weight of 641.77 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-benzyl-8-methylquinolin-4-yl)phenoxy]butyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 59152028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).