ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate

C26H30O5 — CID 54294871

IUPACethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc2cc(OCCCCCCc3cccc(O)c3O)ccc2c1
InChIInChI=1S/C26H30O5/c1-2-30-25(28)17-19-11-12-22-18-23(14-13-21(22)16-19)31-15-6-4-3-5-8-20-9-7-10-24(27)26(20)29/h7,9-14,16,18,27,29H,2-6,8,15,17H2,1H3
InChIKeySACGRKWWRBMMGW-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.54
Rot. Bonds11

About ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate

ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate (PubChem CID 54294871) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate
PubChem CID54294871
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Nameethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc2cc(OCCCCCCc3cccc(O)c3O)ccc2c1
InChIInChI=1S/C26H30O5/c1-2-30-25(28)17-19-11-12-22-18-23(14-13-21(22)16-19)31-15-6-4-3-5-8-20-9-7-10-24(27)26(20)29/h7,9-14,16,18,27,29H,2-6,8,15,17H2,1H3
InChIKeySACGRKWWRBMMGW-UHFFFAOYSA-N
XLogP5.54
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
2-[6-[6-(3,4-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetic acid;methane
CID 23045789
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
2-[2-(4-hydroxy-3-pentylphenyl)acetyl]oxyethyl 2-(4-hydroxy-3-pentylphenyl)acetate
CID 22133493
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
hexyl 2-(6-acetylnaphthalen-2-yl)acetate
CID 21412609
2-(diethylamino)ethyl 3-decoxy-5-[6-(2,3-dihydroxyphenyl)hexoxy]benzoate
CID 54519256
trimethyl-[2-(2-naphthalen-2-ylacetyl)oxyethyl]azanium
CID 15225296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate (CID 54294871) is ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate is CCOC(=O)Cc1ccc2cc(OCCCCCCc3cccc(O)c3O)ccc2c1.
What is the InChIKey of ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate?
The InChIKey is SACGRKWWRBMMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-2-30-25(28)17-19-11-12-22-18-23(14-13-21(22)16-19)31-15-6-4-3-5-8-20-9-7-10-24(27)26(20)29/h7,9-14,16,18,27,29H,2-6,8,15,17H2,1H3.
What are the key properties of ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate?
ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate has a molecular weight of 422.52 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[6-(2,3-dihydroxyphenyl)hexoxy]naphthalen-2-yl]acetate is sourced from PubChem (CID 54294871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).