[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate

C27H32N2O5 — CID 166884371

IUPAC[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate
SMILESCCCCc1nc2ccc(COCC(CCC)c3nc4ccc(COC(C)=O)cc4o3)cc2o1
InChIInChI=1S/C27H32N2O5/c1-4-6-8-26-28-22-11-9-19(13-24(22)33-26)15-31-17-21(7-5-2)27-29-23-12-10-20(14-25(23)34-27)16-32-18(3)30/h9-14,21H,4-8,15-17H2,1-3H3
InChIKeyNRDDYSMLBJDWDG-UHFFFAOYSA-N
MW464.56 g/mol
LogP6.48
Rot. Bonds12

About [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate

[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate (PubChem CID 166884371) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate
PubChem CID166884371
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate
SMILESCCCCc1nc2ccc(COCC(CCC)c3nc4ccc(COC(C)=O)cc4o3)cc2o1
InChIInChI=1S/C27H32N2O5/c1-4-6-8-26-28-22-11-9-19(13-24(22)33-26)15-31-17-21(7-5-2)27-29-23-12-10-20(14-25(23)34-27)16-32-18(3)30/h9-14,21H,4-8,15-17H2,1-3H3
InChIKeyNRDDYSMLBJDWDG-UHFFFAOYSA-N
XLogP6.48
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate with MolForge

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Related Compounds

6-(bromomethyl)-2-butyl-1,3-benzoxazole
CID 146453858
(2-propyl-1,3-benzoxazol-6-yl)methanol
CID 82357761
methyl 2-octyl-1,3-benzoxazole-6-carboxylate
CID 10732176
2-(2-ethylhexoxymethyl)-1,3-benzoxazol-6-amine
CID 79998624
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-butyl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358031
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
[6-(acetyloxymethyl)naphthalen-2-yl]methyl acetate
CID 57059015
2-butyl-N-[(2S)-2-hydroxybutyl]-1,3-benzoxazole-5-carboxamide
CID 42360414
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
CID 120614345
2-(butoxymethyl)-1,3-benzoxazol-6-amine
CID 79999890
2-pentyl-1,3-benzoxazole
CID 23425

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate?
The IUPAC name of [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate (CID 166884371) is [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate.
What is the SMILES notation for [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate?
The canonical SMILES for [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate is CCCCc1nc2ccc(COCC(CCC)c3nc4ccc(COC(C)=O)cc4o3)cc2o1.
What is the InChIKey of [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate?
The InChIKey is NRDDYSMLBJDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-4-6-8-26-28-22-11-9-19(13-24(22)33-26)15-31-17-21(7-5-2)27-29-23-12-10-20(14-25(23)34-27)16-32-18(3)30/h9-14,21H,4-8,15-17H2,1-3H3.
What are the key properties of [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate?
[2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate has a molecular weight of 464.56 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-butyl-1,3-benzoxazol-6-yl)methoxy]pentan-2-yl]-1,3-benzoxazol-6-yl]methyl acetate is sourced from PubChem (CID 166884371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).