(5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione

C21H15F3N2O4 — CID 58005374

IUPAC(5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3[C@@H]2OC(=O)NC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O4/c1-25-12-5-8-17(16(10-12)21(22,23)24)29-13-6-7-14-11(9-13)3-2-4-15(14)18-19(27)26-20(28)30-18/h5-10,15,18H,2-4H2,(H,26,27,28)/t15-,18+/m1/s1
InChIKeyLBAZPOOBEXQKEP-QAPCUYQASA-N
MW416.36 g/mol
LogP5.10
Rot. Bonds3

About (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione

(5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione (PubChem CID 58005374) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
PubChem CID58005374
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name(5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3[C@@H]2OC(=O)NC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O4/c1-25-12-5-8-17(16(10-12)21(22,23)24)29-13-6-7-14-11(9-13)3-2-4-15(14)18-19(27)26-20(28)30-18/h5-10,15,18H,2-4H2,(H,26,27,28)/t15-,18+/m1/s1
InChIKeyLBAZPOOBEXQKEP-QAPCUYQASA-N
XLogP5.10
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione (CID 58005374) is (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione is [C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3[C@@H]2OC(=O)NC2=O)c(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
The InChIKey is LBAZPOOBEXQKEP-QAPCUYQASA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-25-12-5-8-17(16(10-12)21(22,23)24)29-13-6-7-14-11(9-13)3-2-4-15(14)18-19(27)26-20(28)30-18/h5-10,15,18H,2-4H2,(H,26,27,28)/t15-,18+/m1/s1.
What are the key properties of (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione?
(5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione has a molecular weight of 416.36 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-6-[4-isocyano-2-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 58005374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).