[5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate

C21H24FNO4 — CID 70459609

IUPAC[5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate
SMILESC/C(=C\c1cc(OC(=O)O)no1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H24FNO4/c1-12(8-13-9-18(23-27-13)26-19(24)25)14-10-15-16(11-17(14)22)21(4,5)7-6-20(15,2)3/h8-11H,6-7H2,1-5H3,(H,24,25)/b12-8+
InChIKeyAXRSDIXQOMHUIE-XYOKQWHBSA-N
MW373.42 g/mol
LogP5.78
Rot. Bonds3

About [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate

[5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate (PubChem CID 70459609) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate
PubChem CID70459609
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name[5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate
SMILESC/C(=C\c1cc(OC(=O)O)no1)c1cc2c(cc1F)C(C)(C)CCC2(C)C
InChIInChI=1S/C21H24FNO4/c1-12(8-13-9-18(23-27-13)26-19(24)25)14-10-15-16(11-17(14)22)21(4,5)7-6-20(15,2)3/h8-11H,6-7H2,1-5H3,(H,24,25)/b12-8+
InChIKeyAXRSDIXQOMHUIE-XYOKQWHBSA-N
XLogP5.78
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.42
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
The IUPAC name of [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate (CID 70459609) is [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
The canonical SMILES for [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate is C/C(=C\c1cc(OC(=O)O)no1)c1cc2c(cc1F)C(C)(C)CCC2(C)C.
What is the InChIKey of [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
The InChIKey is AXRSDIXQOMHUIE-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-12(8-13-9-18(23-27-13)26-19(24)25)14-10-15-16(11-17(14)22)21(4,5)7-6-20(15,2)3/h8-11H,6-7H2,1-5H3,(H,24,25)/b12-8+.
What are the key properties of [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate?
[5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate has a molecular weight of 373.42 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-(3-fluoro-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1,2-oxazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 70459609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).