2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid

C24H22O4 — CID 167443077

IUPAC2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
SMILESCCCCCOc1ccc2cc(C#Cc3ccc(O)c(C(=O)O)c3)ccc2c1
InChIInChI=1S/C24H22O4/c1-2-3-4-13-28-21-11-10-19-14-17(7-9-20(19)16-21)5-6-18-8-12-23(25)22(15-18)24(26)27/h7-12,14-16,25H,2-4,13H2,1H3,(H,26,27)
InChIKeyMMESWVQBSPONME-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.21
Rot. Bonds6

About 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid

2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid (PubChem CID 167443077) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
PubChem CID167443077
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
SMILESCCCCCOc1ccc2cc(C#Cc3ccc(O)c(C(=O)O)c3)ccc2c1
InChIInChI=1S/C24H22O4/c1-2-3-4-13-28-21-11-10-19-14-17(7-9-20(19)16-21)5-6-18-8-12-23(25)22(15-18)24(26)27/h7-12,14-16,25H,2-4,13H2,1H3,(H,26,27)
InChIKeyMMESWVQBSPONME-UHFFFAOYSA-N
XLogP5.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
7-butoxy-3-hydroxynaphthalene-2-carboxylic acid
CID 20559604
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
CID 171488376
1,2-bis(5-decoxy-2-hydroxyphenyl)ethane-1,2-dione
CID 11757389
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid (CID 167443077) is 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid is CCCCCOc1ccc2cc(C#Cc3ccc(O)c(C(=O)O)c3)ccc2c1.
What is the InChIKey of 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid?
The InChIKey is MMESWVQBSPONME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-2-3-4-13-28-21-11-10-19-14-17(7-9-20(19)16-21)5-6-18-8-12-23(25)22(15-18)24(26)27/h7-12,14-16,25H,2-4,13H2,1H3,(H,26,27).
What are the key properties of 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid?
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid is sourced from PubChem (CID 167443077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).