[1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate

C28H20F6O5 — CID 3660423

IUPAC[1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCC1(COC(=O)c2cccc(C(F)(F)F)c2)CCc2ccccc2C1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20F6O5/c29-27(30,31)20-8-3-6-18(13-20)24(36)38-15-26(12-11-17-5-1-2-10-22(17)23(26)35)16-39-25(37)19-7-4-9-21(14-19)28(32,33)34/h1-10,13-14H,11-12,15-16H2
InChIKeyALQKHEBLLWZULR-UHFFFAOYSA-N
MW550.45 g/mol
LogP6.55
Rot. Bonds6

About [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate

[1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate (PubChem CID 3660423) has the molecular formula C28H20F6O5 and a molecular weight of 550.45 g/mol. Its IUPAC name is [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate
PubChem CID3660423
Molecular FormulaC28H20F6O5
Molecular Weight550.45 g/mol
Exact Mass550.12
IUPAC Name[1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCC1(COC(=O)c2cccc(C(F)(F)F)c2)CCc2ccccc2C1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H20F6O5/c29-27(30,31)20-8-3-6-18(13-20)24(36)38-15-26(12-11-17-5-1-2-10-22(17)23(26)35)16-39-25(37)19-7-4-9-21(14-19)28(32,33)34/h1-10,13-14H,11-12,15-16H2
InChIKeyALQKHEBLLWZULR-UHFFFAOYSA-N
XLogP6.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate (CID 3660423) is [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate is O=C(OCC1(COC(=O)c2cccc(C(F)(F)F)c2)CCc2ccccc2C1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate?
The InChIKey is ALQKHEBLLWZULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6O5/c29-27(30,31)20-8-3-6-18(13-20)24(36)38-15-26(12-11-17-5-1-2-10-22(17)23(26)35)16-39-25(37)19-7-4-9-21(14-19)28(32,33)34/h1-10,13-14H,11-12,15-16H2.
What are the key properties of [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate?
[1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate has a molecular weight of 550.45 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-2-[[3-(trifluoromethyl)benzoyl]oxymethyl]-3,4-dihydronaphthalen-2-yl]methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3660423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).