10-fluoroundecyl naphthalene-2-carboxylate

C22H29FO2 — CID 154715028

IUPAC10-fluoroundecyl naphthalene-2-carboxylate
SMILESCC(F)CCCCCCCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H29FO2/c1-18(23)11-7-5-3-2-4-6-10-16-25-22(24)21-15-14-19-12-8-9-13-20(19)17-21/h8-9,12-15,17-18H,2-7,10-11,16H2,1H3
InChIKeyOQSLIOXGIWHZIB-UHFFFAOYSA-N
MW344.47 g/mol
LogP6.48
Rot. Bonds11

About 10-fluoroundecyl naphthalene-2-carboxylate

10-fluoroundecyl naphthalene-2-carboxylate (PubChem CID 154715028) has the molecular formula C22H29FO2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 10-fluoroundecyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name10-fluoroundecyl naphthalene-2-carboxylate
PubChem CID154715028
Molecular FormulaC22H29FO2
Molecular Weight344.47 g/mol
Exact Mass344.22
IUPAC Name10-fluoroundecyl naphthalene-2-carboxylate
SMILESCC(F)CCCCCCCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H29FO2/c1-18(23)11-7-5-3-2-4-6-10-16-25-22(24)21-15-14-19-12-8-9-13-20(19)17-21/h8-9,12-15,17-18H,2-7,10-11,16H2,1H3
InChIKeyOQSLIOXGIWHZIB-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-fluoroundecyl naphthalene-2-carboxylate?
The IUPAC name of 10-fluoroundecyl naphthalene-2-carboxylate (CID 154715028) is 10-fluoroundecyl naphthalene-2-carboxylate.
What is the SMILES notation for 10-fluoroundecyl naphthalene-2-carboxylate?
The canonical SMILES for 10-fluoroundecyl naphthalene-2-carboxylate is CC(F)CCCCCCCCCOC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 10-fluoroundecyl naphthalene-2-carboxylate?
The InChIKey is OQSLIOXGIWHZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO2/c1-18(23)11-7-5-3-2-4-6-10-16-25-22(24)21-15-14-19-12-8-9-13-20(19)17-21/h8-9,12-15,17-18H,2-7,10-11,16H2,1H3.
What are the key properties of 10-fluoroundecyl naphthalene-2-carboxylate?
10-fluoroundecyl naphthalene-2-carboxylate has a molecular weight of 344.47 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoroundecyl naphthalene-2-carboxylate is sourced from PubChem (CID 154715028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).