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

C40H53F3O5 — CID 15218895

IUPAC1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C40H53F3O5/c1-3-5-7-9-11-12-13-14-16-18-28-46-35-25-22-31(23-26-35)38(44)47-36-27-24-32-29-34(21-20-33(32)30-36)39(45)48-37(40(41,42)43)19-17-15-10-8-6-4-2/h20-27,29-30,37H,3-19,28H2,1-2H3
InChIKeyCKSWGBVRYPKFIS-UHFFFAOYSA-N
MW670.85 g/mol
LogP12.20
Rot. Bonds23

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

1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate (PubChem CID 15218895) has the molecular formula C40H53F3O5 and a molecular weight of 670.85 g/mol. Its IUPAC name is 1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
PubChem CID15218895
Molecular FormulaC40H53F3O5
Molecular Weight670.85 g/mol
Exact Mass670.38
IUPAC Name1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(C(=O)OC(CCCCCCCC)C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C40H53F3O5/c1-3-5-7-9-11-12-13-14-16-18-28-46-35-25-22-31(23-26-35)38(44)47-36-27-24-32-29-34(21-20-33(32)30-36)39(45)48-37(40(41,42)43)19-17-15-10-8-6-4-2/h20-27,29-30,37H,3-19,28H2,1-2H3
InChIKeyCKSWGBVRYPKFIS-UHFFFAOYSA-N
XLogP12.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 512.20
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-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
The IUPAC name of 1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate (CID 15218895) is 1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate.
What is the SMILES notation for 1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
The canonical SMILES for 1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate is CCCCCCCCCCCCOc1ccc(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-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
The InChIKey is CKSWGBVRYPKFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53F3O5/c1-3-5-7-9-11-12-13-14-16-18-28-46-35-25-22-31(23-26-35)38(44)47-36-27-24-32-29-34(21-20-33(32)30-36)39(45)48-37(40(41,42)43)19-17-15-10-8-6-4-2/h20-27,29-30,37H,3-19,28H2,1-2H3.
What are the key properties of 1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate?
1,1,1-trifluorodecan-2-yl 6-(4-dodecoxybenzoyl)oxynaphthalene-2-carboxylate has a molecular weight of 670.85 g/mol, XLogP of 12.20, 23 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-dodecoxybenzoyl)oxynaphthalene-2-carboxylate is sourced from PubChem (CID 15218895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).