6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid

C25H22F2O3 — CID 176587016

IUPAC6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
SMILESCCCCCCOc1cc(F)c(C#Cc2ccc3cc(C(=O)O)ccc3c2)cc1F
InChIInChI=1S/C25H22F2O3/c1-2-3-4-5-12-30-24-16-22(26)20(15-23(24)27)9-7-17-6-8-19-14-21(25(28)29)11-10-18(19)13-17/h6,8,10-11,13-16H,2-5,12H2,1H3,(H,28,29)
InChIKeyTZPWALBULQACRU-UHFFFAOYSA-N
MW408.44 g/mol
LogP6.18
Rot. Bonds7

About 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid

6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid (PubChem CID 176587016) has the molecular formula C25H22F2O3 and a molecular weight of 408.44 g/mol. Its IUPAC name is 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
PubChem CID176587016
Molecular FormulaC25H22F2O3
Molecular Weight408.44 g/mol
Exact Mass408.15
IUPAC Name6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
SMILESCCCCCCOc1cc(F)c(C#Cc2ccc3cc(C(=O)O)ccc3c2)cc1F
InChIInChI=1S/C25H22F2O3/c1-2-3-4-5-12-30-24-16-22(26)20(15-23(24)27)9-7-17-6-8-19-14-21(25(28)29)11-10-18(19)13-17/h6,8,10-11,13-16H,2-5,12H2,1H3,(H,28,29)
InChIKeyTZPWALBULQACRU-UHFFFAOYSA-N
XLogP6.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 56.18
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

6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587058
1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
CID 54468783
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
3,4-di(tridecoxy)benzoic acid
CID 66940296
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid (CID 176587016) is 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid is CCCCCCOc1cc(F)c(C#Cc2ccc3cc(C(=O)O)ccc3c2)cc1F.
What is the InChIKey of 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
The InChIKey is TZPWALBULQACRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O3/c1-2-3-4-5-12-30-24-16-22(26)20(15-23(24)27)9-7-17-6-8-19-14-21(25(28)29)11-10-18(19)13-17/h6,8,10-11,13-16H,2-5,12H2,1H3,(H,28,29).
What are the key properties of 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 176587016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).