2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate

C29H31NO6 — CID 11755280

IUPAC2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CCCCCOc1ccc2cc(-c3nc4ccccc4o3)ccc2c1
InChIInChI=1S/C29H31NO6/c1-29(2,3)28(32)35-19-34-26(31)11-5-4-8-16-33-23-15-14-20-17-22(13-12-21(20)18-23)27-30-24-9-6-7-10-25(24)36-27/h6-7,9-10,12-15,17-18H,4-5,8,11,16,19H2,1-3H3
InChIKeyLUAMDTMZJGJTRH-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.68
Rot. Bonds10

About 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate

2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate (PubChem CID 11755280) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
PubChem CID11755280
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
SMILESCC(C)(C)C(=O)OCOC(=O)CCCCCOc1ccc2cc(-c3nc4ccccc4o3)ccc2c1
InChIInChI=1S/C29H31NO6/c1-29(2,3)28(32)35-19-34-26(31)11-5-4-8-16-33-23-15-14-20-17-22(13-12-21(20)18-23)27-30-24-9-6-7-10-25(24)36-27/h6-7,9-10,12-15,17-18H,4-5,8,11,16,19H2,1-3H3
InChIKeyLUAMDTMZJGJTRH-UHFFFAOYSA-N
XLogP6.68
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate with MolForge

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Related Compounds

ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11743593
ethyl 6-[6-(4-tert-butyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 10364169
diethyl 2-[5-[6-[6-(7-ethoxy-6-ethoxycarbonyl-7-oxoheptoxy)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxypentyl]propanedioate
CID 10439953
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014
2-[3-(1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 67428033
methyl 2-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyacetate
CID 151661661
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
2-[5-[3-[3-(1,3-benzoxazol-2-yl)phenoxy]propoxy]indol-1-yl]acetic acid
CID 11597411
[4-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]-2,2-dimethylpropoxy]-2-hydroxyphenyl]-[4-[3-[4-(1,3-benzoxazol-2-yl)phenoxy]-2,2-dimethylpropoxy]phenyl]methanone
CID 70603913
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2-dimethylpropanamide
CID 23102429

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate (CID 11755280) is 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate is CC(C)(C)C(=O)OCOC(=O)CCCCCOc1ccc2cc(-c3nc4ccccc4o3)ccc2c1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The InChIKey is LUAMDTMZJGJTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-29(2,3)28(32)35-19-34-26(31)11-5-4-8-16-33-23-15-14-20-17-22(13-12-21(20)18-23)27-30-24-9-6-7-10-25(24)36-27/h6-7,9-10,12-15,17-18H,4-5,8,11,16,19H2,1-3H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate has a molecular weight of 489.57 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 6-[6-(1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate is sourced from PubChem (CID 11755280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).