2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide

C36H59FN4O5 — CID 142573217

IUPAC2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide
SMILESCC.CC.CC(C)C(C=O)c1cc(OCCCCCN)no1.CC1CCCN1C.NC=O.Oc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C13H22N2O3.C12H9FO.C6H13N.2C2H6.CH3NO/c1-10(2)11(9-16)12-8-13(15-18-12)17-7-5-3-4-6-14;13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9;1-6-4-3-5-7(6)2;2*1-2;2-1-3/h8-11H,3-7,14H2,1-2H3;1-8,14H;6H,3-5H2,1-2H3;2*1-2H3;1H,(H2,2,3)
InChIKeyFQHGMGGUBMAIML-UHFFFAOYSA-N
MW646.89 g/mol
LogP7.57
Rot. Bonds10

About 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide

2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide (PubChem CID 142573217) has the molecular formula C36H59FN4O5 and a molecular weight of 646.89 g/mol. Its IUPAC name is 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide.

Molecular Properties

Compound Name2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide
PubChem CID142573217
Molecular FormulaC36H59FN4O5
Molecular Weight646.89 g/mol
Exact Mass646.45
IUPAC Name2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide
SMILESCC.CC.CC(C)C(C=O)c1cc(OCCCCCN)no1.CC1CCCN1C.NC=O.Oc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C13H22N2O3.C12H9FO.C6H13N.2C2H6.CH3NO/c1-10(2)11(9-16)12-8-13(15-18-12)17-7-5-3-4-6-14;13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9;1-6-4-3-5-7(6)2;2*1-2;2-1-3/h8-11H,3-7,14H2,1-2H3;1-8,14H;6H,3-5H2,1-2H3;2*1-2H3;1H,(H2,2,3)
InChIKeyFQHGMGGUBMAIML-UHFFFAOYSA-N
XLogP7.57
TPSA144.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.89
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide?
The IUPAC name of 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide (CID 142573217) is 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide.
What is the SMILES notation for 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide?
The canonical SMILES for 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide is CC.CC.CC(C)C(C=O)c1cc(OCCCCCN)no1.CC1CCCN1C.NC=O.Oc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide?
The InChIKey is FQHGMGGUBMAIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3.C12H9FO.C6H13N.2C2H6.CH3NO/c1-10(2)11(9-16)12-8-13(15-18-12)17-7-5-3-4-6-14;13-12-4-2-1-3-11(12)9-5-7-10(14)8-6-9;1-6-4-3-5-7(6)2;2*1-2;2-1-3/h8-11H,3-7,14H2,1-2H3;1-8,14H;6H,3-5H2,1-2H3;2*1-2H3;1H,(H2,2,3).
What are the key properties of 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide?
2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide has a molecular weight of 646.89 g/mol, XLogP of 7.57, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-aminopentoxy)-1,2-oxazol-5-yl]-3-methylbutanal;1,2-dimethylpyrrolidine;ethane;4-(2-fluorophenyl)phenol;formamide is sourced from PubChem (CID 142573217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).