4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid

C43H58O5 — CID 139709786

IUPAC4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid
SMILESCCCCCCCCOc1c(-c2ccc(C(=O)O)cc2)c(OCCCCCC(O)CC)cc2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C43H58O5/c1-3-5-6-7-8-11-21-48-41-38-26-36(43-27-30-22-31(28-43)24-32(23-30)29-43)19-18-35(38)25-39(47-20-12-9-10-13-37(44)4-2)40(41)33-14-16-34(17-15-33)42(45)46/h14-19,25-26,30-32,37,44H,3-13,20-24,27-29H2,1-2H3,(H,45,46)
InChIKeyPFOIBGLUTHYMPS-UHFFFAOYSA-N
MW654.93 g/mol
LogP11.12
Rot. Bonds19

About 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid

4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid (PubChem CID 139709786) has the molecular formula C43H58O5 and a molecular weight of 654.93 g/mol. Its IUPAC name is 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid
PubChem CID139709786
Molecular FormulaC43H58O5
Molecular Weight654.93 g/mol
Exact Mass654.43
IUPAC Name4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid
SMILESCCCCCCCCOc1c(-c2ccc(C(=O)O)cc2)c(OCCCCCC(O)CC)cc2ccc(C34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C43H58O5/c1-3-5-6-7-8-11-21-48-41-38-26-36(43-27-30-22-31(28-43)24-32(23-30)29-43)19-18-35(38)25-39(47-20-12-9-10-13-37(44)4-2)40(41)33-14-16-34(17-15-33)42(45)46/h14-19,25-26,30-32,37,44H,3-13,20-24,27-29H2,1-2H3,(H,45,46)
InChIKeyPFOIBGLUTHYMPS-UHFFFAOYSA-N
XLogP11.12
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.93
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(1-adamantyl)-1-(6-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 22000360
2-[7-(1-adamantyl)naphthalen-2-yl]-3-(6-hydroxyoctoxy)benzoic acid
CID 67591078
4-[7-(1-adamantyl)-6-(1-methoxyhexoxy)naphthalen-2-yl]benzoic acid
CID 70231365
4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
CID 67584296
3,5-diethoxy-4-(5-hydroxyheptoxy)benzoic acid
CID 134346098
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
N-(1-adamantyl)-3,4-dipentoxybenzamide
CID 44759498
3,4-di(tridecoxy)benzoic acid
CID 66940296
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
4-(3,4,5-trioctoxybenzoyl)oxybenzoic acid
CID 102424803
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid (CID 139709786) is 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid is CCCCCCCCOc1c(-c2ccc(C(=O)O)cc2)c(OCCCCCC(O)CC)cc2ccc(C34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid?
The InChIKey is PFOIBGLUTHYMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O5/c1-3-5-6-7-8-11-21-48-41-38-26-36(43-27-30-22-31(28-43)24-32(23-30)29-43)19-18-35(38)25-39(47-20-12-9-10-13-37(44)4-2)40(41)33-14-16-34(17-15-33)42(45)46/h14-19,25-26,30-32,37,44H,3-13,20-24,27-29H2,1-2H3,(H,45,46).
What are the key properties of 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid?
4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid has a molecular weight of 654.93 g/mol, XLogP of 11.12, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-adamantyl)-3-(6-hydroxyoctoxy)-1-octoxynaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 139709786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).