1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate

C36H45F3O5 — CID 15218894

IUPAC1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C36H45F3O5/c1-3-5-7-9-11-13-15-33(36(37,38)39)44-35(41)30-17-16-29-26-32(23-20-28(29)25-30)43-34(40)27-18-21-31(22-19-27)42-24-14-12-10-8-6-4-2/h16-23,25-26,33H,3-15,24H2,1-2H3
InChIKeyQEBALKVLQXKUBC-UHFFFAOYSA-N
MW614.75 g/mol
LogP10.64
Rot. Bonds19

About 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate

1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate (PubChem CID 15218894) has the molecular formula C36H45F3O5 and a molecular weight of 614.75 g/mol. Its IUPAC name is 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate
PubChem CID15218894
Molecular FormulaC36H45F3O5
Molecular Weight614.75 g/mol
Exact Mass614.32
IUPAC Name1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C36H45F3O5/c1-3-5-7-9-11-13-15-33(36(37,38)39)44-35(41)30-17-16-29-26-32(23-20-28(29)25-30)43-34(40)27-18-21-31(22-19-27)42-24-14-12-10-8-6-4-2/h16-23,25-26,33H,3-15,24H2,1-2H3
InChIKeyQEBALKVLQXKUBC-UHFFFAOYSA-N
XLogP10.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 510.64
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-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate?
The IUPAC name of 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate (CID 15218894) is 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate is CCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate?
The InChIKey is QEBALKVLQXKUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3O5/c1-3-5-7-9-11-13-15-33(36(37,38)39)44-35(41)30-17-16-29-26-32(23-20-28(29)25-30)43-34(40)27-18-21-31(22-19-27)42-24-14-12-10-8-6-4-2/h16-23,25-26,33H,3-15,24H2,1-2H3.
What are the key properties of 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate?
1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate has a molecular weight of 614.75 g/mol, XLogP of 10.64, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorodecan-2-yl 6-(4-octoxybenzoyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 15218894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).