1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid

C19H19BrN2O5 — CID 2923805

IUPAC1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid
SMILESBrc1c(OCCCCn2ccnc2)ccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C17H17BrN2O.C2H2O4/c18-17-15-6-2-1-5-14(15)7-8-16(17)21-12-4-3-10-20-11-9-19-13-20;3-1(4)2(5)6/h1-2,5-9,11,13H,3-4,10,12H2;(H,3,4)(H,5,6)
InChIKeyOUKAPWFRDQDOLY-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.81
Rot. Bonds6

About 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid

1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid (PubChem CID 2923805) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid
PubChem CID2923805
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid
SMILESBrc1c(OCCCCn2ccnc2)ccc2ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C17H17BrN2O.C2H2O4/c18-17-15-6-2-1-5-14(15)7-8-16(17)21-12-4-3-10-20-11-9-19-13-20;3-1(4)2(5)6/h1-2,5-9,11,13H,3-4,10,12H2;(H,3,4)(H,5,6)
InChIKeyOUKAPWFRDQDOLY-UHFFFAOYSA-N
XLogP3.81
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid?
The IUPAC name of 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid (CID 2923805) is 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid?
The canonical SMILES for 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid is Brc1c(OCCCCn2ccnc2)ccc2ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid?
The InChIKey is OUKAPWFRDQDOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O.C2H2O4/c18-17-15-6-2-1-5-14(15)7-8-16(17)21-12-4-3-10-20-11-9-19-13-20;3-1(4)2(5)6/h1-2,5-9,11,13H,3-4,10,12H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid?
1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid has a molecular weight of 435.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromonaphthalen-2-yl)oxybutyl]imidazole;oxalic acid is sourced from PubChem (CID 2923805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).