[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate

C35H40O5 — CID 22376848

IUPAC[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate
SMILESCCOC(=O)CCCCCOc1cc2ccc(OC(=O)c3ccccc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40O5/c1-2-38-33(36)11-7-4-8-14-39-32-20-28-12-13-30(40-34(37)27-9-5-3-6-10-27)18-29(28)19-31(32)35-21-24-15-25(22-35)17-26(16-24)23-35/h3,5-6,9-10,12-13,18-20,24-26H,2,4,7-8,11,14-17,21-23H2,1H3
InChIKeySNUASZWBURBUFB-UHFFFAOYSA-N
MW540.70 g/mol
LogP8.03
Rot. Bonds11

About [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate

[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate (PubChem CID 22376848) has the molecular formula C35H40O5 and a molecular weight of 540.70 g/mol. Its IUPAC name is [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate
PubChem CID22376848
Molecular FormulaC35H40O5
Molecular Weight540.70 g/mol
Exact Mass540.29
IUPAC Name[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate
SMILESCCOC(=O)CCCCCOc1cc2ccc(OC(=O)c3ccccc3)cc2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H40O5/c1-2-38-33(36)11-7-4-8-14-39-32-20-28-12-13-30(40-34(37)27-9-5-3-6-10-27)18-29(28)19-31(32)35-21-24-15-25(22-35)17-26(16-24)23-35/h3,5-6,9-10,12-13,18-20,24-26H,2,4,7-8,11,14-17,21-23H2,1H3
InChIKeySNUASZWBURBUFB-UHFFFAOYSA-N
XLogP8.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
CID 67590611
[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl] benzoate
CID 22361450
1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
CID 22000295
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 67591072
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
CID 67584296
(6-acetyloxynaphthalen-2-yl) 4-[8-(6-hydroxyhexanoyloxy)octoxy]benzoate
CID 58019587
ethyl 19-anthracen-1-yloxynonadecanoate
CID 175607147
ethyl 15-anthracen-1-yloxypentadecanoate
CID 175607190
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
ethyl 5-[3-(1-adamantyl)-4-[4-(2-methyl-2-prop-2-enoyloxypropyl)phenyl]phenoxy]pentanoate
CID 175361370

Frequently Asked Questions

What is the IUPAC name of [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate?
The IUPAC name of [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate (CID 22376848) is [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate.
What is the SMILES notation for [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate?
The canonical SMILES for [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate is CCOC(=O)CCCCCOc1cc2ccc(OC(=O)c3ccccc3)cc2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate?
The InChIKey is SNUASZWBURBUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O5/c1-2-38-33(36)11-7-4-8-14-39-32-20-28-12-13-30(40-34(37)27-9-5-3-6-10-27)18-29(28)19-31(32)35-21-24-15-25(22-35)17-26(16-24)23-35/h3,5-6,9-10,12-13,18-20,24-26H,2,4,7-8,11,14-17,21-23H2,1H3.
What are the key properties of [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate?
[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate has a molecular weight of 540.70 g/mol, XLogP of 8.03, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl] benzoate is sourced from PubChem (CID 22376848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).