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

C26H27NO5 — CID 11743593

IUPACethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2cc(-c3nc4ccc(OC)cc4o3)ccc2c1
InChIInChI=1S/C26H27NO5/c1-3-30-25(28)7-5-4-6-14-31-22-11-10-18-15-20(9-8-19(18)16-22)26-27-23-13-12-21(29-2)17-24(23)32-26/h8-13,15-17H,3-7,14H2,1-2H3
InChIKeyBJSSUZYYRXPMNI-UHFFFAOYSA-N
MW433.50 g/mol
LogP6.16
Rot. Bonds10

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

ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate (PubChem CID 11743593) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
PubChem CID11743593
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Nameethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1ccc2cc(-c3nc4ccc(OC)cc4o3)ccc2c1
InChIInChI=1S/C26H27NO5/c1-3-30-25(28)7-5-4-6-14-31-22-11-10-18-15-20(9-8-19(18)16-22)26-27-23-13-12-21(29-2)17-24(23)32-26/h8-13,15-17H,3-7,14H2,1-2H3
InChIKeyBJSSUZYYRXPMNI-UHFFFAOYSA-N
XLogP6.16
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate (CID 11743593) is ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate is CCOC(=O)CCCCCOc1ccc2cc(-c3nc4ccc(OC)cc4o3)ccc2c1.
What is the InChIKey of ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
The InChIKey is BJSSUZYYRXPMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-30-25(28)7-5-4-6-14-31-22-11-10-18-15-20(9-8-19(18)16-22)26-27-23-13-12-21(29-2)17-24(23)32-26/h8-13,15-17H,3-7,14H2,1-2H3.
What are the key properties of ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate?
ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate has a molecular weight of 433.50 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate is sourced from PubChem (CID 11743593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).