2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid

C42H51F3O5 — CID 19025179

IUPAC2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
SMILESCCCCCCC(OC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(F)(F)F.CCCCCCCCCCOc1ccc2ccccc2c1
InChIInChI=1S/C22H23F3O4.C20H28O/c1-2-3-4-5-6-19(22(23,24)25)29-21(28)18-13-9-16(10-14-18)15-7-11-17(12-8-15)20(26)27;1-2-3-4-5-6-7-8-11-16-21-20-15-14-18-12-9-10-13-19(18)17-20/h7-14,19H,2-6H2,1H3,(H,26,27);9-10,12-15,17H,2-8,11,16H2,1H3
InChIKeyAZHQLDNPDSDQLZ-UHFFFAOYSA-N
MW692.86 g/mol
LogP12.47
Rot. Bonds19

About 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid

2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid (PubChem CID 19025179) has the molecular formula C42H51F3O5 and a molecular weight of 692.86 g/mol. Its IUPAC name is 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
PubChem CID19025179
Molecular FormulaC42H51F3O5
Molecular Weight692.86 g/mol
Exact Mass692.37
IUPAC Name2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
SMILESCCCCCCC(OC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(F)(F)F.CCCCCCCCCCOc1ccc2ccccc2c1
InChIInChI=1S/C22H23F3O4.C20H28O/c1-2-3-4-5-6-19(22(23,24)25)29-21(28)18-13-9-16(10-14-18)15-7-11-17(12-8-15)20(26)27;1-2-3-4-5-6-7-8-11-16-21-20-15-14-18-12-9-10-13-19(18)17-20/h7-14,19H,2-6H2,1H3,(H,26,27);9-10,12-15,17H,2-8,11,16H2,1H3
InChIKeyAZHQLDNPDSDQLZ-UHFFFAOYSA-N
XLogP12.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
The IUPAC name of 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid (CID 19025179) is 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid.
What is the SMILES notation for 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
The canonical SMILES for 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid is CCCCCCC(OC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(F)(F)F.CCCCCCCCCCOc1ccc2ccccc2c1.
What is the InChIKey of 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
The InChIKey is AZHQLDNPDSDQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4.C20H28O/c1-2-3-4-5-6-19(22(23,24)25)29-21(28)18-13-9-16(10-14-18)15-7-11-17(12-8-15)20(26)27;1-2-3-4-5-6-7-8-11-16-21-20-15-14-18-12-9-10-13-19(18)17-20/h7-14,19H,2-6H2,1H3,(H,26,27);9-10,12-15,17H,2-8,11,16H2,1H3.
What are the key properties of 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid?
2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid has a molecular weight of 692.86 g/mol, XLogP of 12.47, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxynaphthalene;4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid is sourced from PubChem (CID 19025179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).