1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate

C42H48F4O5 — CID 67944856

IUPAC1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)c4ccccc34)cc2F)cc1
InChIInChI=1S/C42H48F4O5/c1-3-5-7-9-10-11-12-16-28-49-32-23-20-30(21-24-32)33-25-22-31(29-37(33)43)40(47)50-38-27-26-36(34-17-14-15-18-35(34)38)41(48)51-39(42(44,45)46)19-13-8-6-4-2/h14-15,17-18,20-27,29,39H,3-13,16,19,28H2,1-2H3
InChIKeyKJLWKCHYQUSHLK-UHFFFAOYSA-N
MW708.83 g/mol
LogP12.44
Rot. Bonds20

About 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate

1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate (PubChem CID 67944856) has the molecular formula C42H48F4O5 and a molecular weight of 708.83 g/mol. Its IUPAC name is 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate
PubChem CID67944856
Molecular FormulaC42H48F4O5
Molecular Weight708.83 g/mol
Exact Mass708.34
IUPAC Name1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)c4ccccc34)cc2F)cc1
InChIInChI=1S/C42H48F4O5/c1-3-5-7-9-10-11-12-16-28-49-32-23-20-30(21-24-32)33-25-22-31(29-37(33)43)40(47)50-38-27-26-36(34-17-14-15-18-35(34)38)41(48)51-39(42(44,45)46)19-13-8-6-4-2/h14-15,17-18,20-27,29,39H,3-13,16,19,28H2,1-2H3
InChIKeyKJLWKCHYQUSHLK-UHFFFAOYSA-N
XLogP12.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.83
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate?
The IUPAC name of 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate (CID 67944856) is 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate?
The canonical SMILES for 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCC)C(F)(F)F)c4ccccc34)cc2F)cc1.
What is the InChIKey of 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate?
The InChIKey is KJLWKCHYQUSHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F4O5/c1-3-5-7-9-10-11-12-16-28-49-32-23-20-30(21-24-32)33-25-22-31(29-37(33)43)40(47)50-38-27-26-36(34-17-14-15-18-35(34)38)41(48)51-39(42(44,45)46)19-13-8-6-4-2/h14-15,17-18,20-27,29,39H,3-13,16,19,28H2,1-2H3.
What are the key properties of 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate?
1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate has a molecular weight of 708.83 g/mol, XLogP of 12.44, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorooctan-2-yl 4-[4-(4-decoxyphenyl)-3-fluorobenzoyl]oxynaphthalene-1-carboxylate is sourced from PubChem (CID 67944856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).