(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate

C20H23F3O4 — CID 67657308

IUPAC(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate
SMILESCCOCCCCCC(OC(=O)c1ccc2cc(O)ccc2c1)C(F)(F)F
InChIInChI=1S/C20H23F3O4/c1-2-26-11-5-3-4-6-18(20(21,22)23)27-19(25)16-8-7-15-13-17(24)10-9-14(15)12-16/h7-10,12-13,18,24H,2-6,11H2,1H3
InChIKeyQLBAWRMOEQZUMH-UHFFFAOYSA-N
MW384.39 g/mol
LogP5.23
Rot. Bonds9

About (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate

(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate (PubChem CID 67657308) has the molecular formula C20H23F3O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate
PubChem CID67657308
Molecular FormulaC20H23F3O4
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate
SMILESCCOCCCCCC(OC(=O)c1ccc2cc(O)ccc2c1)C(F)(F)F
InChIInChI=1S/C20H23F3O4/c1-2-26-11-5-3-4-6-18(20(21,22)23)27-19(25)16-8-7-15-13-17(24)10-9-14(15)12-16/h7-10,12-13,18,24H,2-6,11H2,1H3
InChIKeyQLBAWRMOEQZUMH-UHFFFAOYSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 55.23
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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Related Compounds

6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
[(2R)-octan-2-yl] 6-hydroxynaphthalene-2-carboxylate
CID 14438423
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate
CID 154052217
1,1,1-trifluorodecan-2-yloxycarbonyl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
CID 139777046
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514

Frequently Asked Questions

What is the IUPAC name of (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate?
The IUPAC name of (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate (CID 67657308) is (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate is CCOCCCCCC(OC(=O)c1ccc2cc(O)ccc2c1)C(F)(F)F.
What is the InChIKey of (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate?
The InChIKey is QLBAWRMOEQZUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O4/c1-2-26-11-5-3-4-6-18(20(21,22)23)27-19(25)16-8-7-15-13-17(24)10-9-14(15)12-16/h7-10,12-13,18,24H,2-6,11H2,1H3.
What are the key properties of (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate?
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethoxy-1,1,1-trifluoroheptan-2-yl) 6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 67657308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).