6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid

C24H20F2O3 — CID 176587058

IUPAC6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
SMILESCCCCCOc1c(F)cc(C#Cc2ccc3cc(C(=O)O)ccc3c2)cc1F
InChIInChI=1S/C24H20F2O3/c1-2-3-4-11-29-23-21(25)13-17(14-22(23)26)6-5-16-7-8-19-15-20(24(27)28)10-9-18(19)12-16/h7-10,12-15H,2-4,11H2,1H3,(H,27,28)
InChIKeyVNDCZQKPKYAIJF-UHFFFAOYSA-N
MW394.42 g/mol
LogP5.78
Rot. Bonds6

About 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid

6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid (PubChem CID 176587058) has the molecular formula C24H20F2O3 and a molecular weight of 394.42 g/mol. Its IUPAC name is 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
PubChem CID176587058
Molecular FormulaC24H20F2O3
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
SMILESCCCCCOc1c(F)cc(C#Cc2ccc3cc(C(=O)O)ccc3c2)cc1F
InChIInChI=1S/C24H20F2O3/c1-2-3-4-11-29-23-21(25)13-17(14-22(23)26)6-5-16-7-8-19-15-20(24(27)28)10-9-18(19)12-16/h7-10,12-15H,2-4,11H2,1H3,(H,27,28)
InChIKeyVNDCZQKPKYAIJF-UHFFFAOYSA-N
XLogP5.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 55.78
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-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587016
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
[2,6-difluoro-4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373128
[2,6-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373127
[2,6-difluoro-4-[2-(4-nonoxyphenyl)ethynyl]phenyl] 4-fluorobenzoate
CID 102373130
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
[2,6-difluoro-4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl] 3,4,5-trifluorobenzoate
CID 102373137
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
CID 54468783
1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid (CID 176587058) is 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid is CCCCCOc1c(F)cc(C#Cc2ccc3cc(C(=O)O)ccc3c2)cc1F.
What is the InChIKey of 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
The InChIKey is VNDCZQKPKYAIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2O3/c1-2-3-4-11-29-23-21(25)13-17(14-22(23)26)6-5-16-7-8-19-15-20(24(27)28)10-9-18(19)12-16/h7-10,12-15H,2-4,11H2,1H3,(H,27,28).
What are the key properties of 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid?
6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid has a molecular weight of 394.42 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-difluoro-4-pentoxyphenyl)ethynyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 176587058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).