4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid

C21H22O3 — CID 122365436

IUPAC4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
SMILESCCCCCCOc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H22O3/c1-2-3-4-5-16-24-20-14-10-18(11-15-20)7-6-17-8-12-19(13-9-17)21(22)23/h8-15H,2-5,16H2,1H3,(H,22,23)
InChIKeySCXZVJMVGGVCRX-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.74
Rot. Bonds7

About 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid

4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid (PubChem CID 122365436) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
PubChem CID122365436
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
SMILESCCCCCCOc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H22O3/c1-2-3-4-5-16-24-20-14-10-18(11-15-20)7-6-17-8-12-19(13-9-17)21(22)23/h8-15H,2-5,16H2,1H3,(H,22,23)
InChIKeySCXZVJMVGGVCRX-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethane;4-octoxybenzoic acid
CID 144740890
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
methyl propanoate;4-pentoxybenzoic acid
CID 142016787
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid (CID 122365436) is 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid is CCCCCCOc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid?
The InChIKey is SCXZVJMVGGVCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-2-3-4-5-16-24-20-14-10-18(11-15-20)7-6-17-8-12-19(13-9-17)21(22)23/h8-15H,2-5,16H2,1H3,(H,22,23).
What are the key properties of 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid?
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid has a molecular weight of 322.40 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 122365436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).