4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid

C24H26O3 — CID 20632209

IUPAC4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
SMILESCCCCCOc1ccc2cc(CCc3ccc(C(=O)O)cc3)ccc2c1
InChIInChI=1S/C24H26O3/c1-2-3-4-15-27-23-14-13-21-16-19(9-12-22(21)17-23)6-5-18-7-10-20(11-8-18)24(25)26/h7-14,16-17H,2-6,15H2,1H3,(H,25,26)
InChIKeyGFTROUNMJJLCHV-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.89
Rot. Bonds9

About 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid

4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid (PubChem CID 20632209) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
PubChem CID20632209
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid
SMILESCCCCCOc1ccc2cc(CCc3ccc(C(=O)O)cc3)ccc2c1
InChIInChI=1S/C24H26O3/c1-2-3-4-15-27-23-14-13-21-16-19(9-12-22(21)17-23)6-5-18-7-10-20(11-8-18)24(25)26/h7-14,16-17H,2-6,15H2,1H3,(H,25,26)
InChIKeyGFTROUNMJJLCHV-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
(2R)-2-methyl-1-[4-[2-(6-undecoxynaphthalen-2-yl)ethyl]phenyl]octan-1-one
CID 150153619
[(2R)-2-methylbutyl] 4-[2-(6-decoxynaphthalen-2-yl)ethyl]benzoate
CID 14573552
ethane;4-octoxybenzoic acid
CID 144740890
2-amino-2-[2-(6-pentoxynaphthalen-2-yl)ethyl]propane-1,3-diol
CID 58709703
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
6-(8-methoxyoctyl)naphthalene-2-carboxylic acid
CID 151877744
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid (CID 20632209) is 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid is CCCCCOc1ccc2cc(CCc3ccc(C(=O)O)cc3)ccc2c1.
What is the InChIKey of 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid?
The InChIKey is GFTROUNMJJLCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-2-3-4-15-27-23-14-13-21-16-19(9-12-22(21)17-23)6-5-18-7-10-20(11-8-18)24(25)26/h7-14,16-17H,2-6,15H2,1H3,(H,25,26).
What are the key properties of 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid?
4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-pentoxynaphthalen-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 20632209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).