5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione

C21H16F5NO5 — CID 11597732

IUPAC5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
SMILESCc1cc(C(F)(F)C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1OC(=O)NC1=O
InChIInChI=1S/C21H16F5NO5/c1-10-8-11(20(22,23)21(24,25)26)2-5-15(10)31-12-3-4-13-14(6-7-30-16(13)9-12)17-18(28)27-19(29)32-17/h2-5,8-9,14,17H,6-7H2,1H3,(H,27,28,29)/t14-,17?/m1/s1
InChIKeyWDWGLNNQVHOPDP-XPCCGILXSA-N
MW457.35 g/mol
LogP4.94
Rot. Bonds4

About 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione

5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione (PubChem CID 11597732) has the molecular formula C21H16F5NO5 and a molecular weight of 457.35 g/mol. Its IUPAC name is 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
PubChem CID11597732
Molecular FormulaC21H16F5NO5
Molecular Weight457.35 g/mol
Exact Mass457.09
IUPAC Name5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
SMILESCc1cc(C(F)(F)C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1OC(=O)NC1=O
InChIInChI=1S/C21H16F5NO5/c1-10-8-11(20(22,23)21(24,25)26)2-5-15(10)31-12-3-4-13-14(6-7-30-16(13)9-12)17-18(28)27-19(29)32-17/h2-5,8-9,14,17H,6-7H2,1H3,(H,27,28,29)/t14-,17?/m1/s1
InChIKeyWDWGLNNQVHOPDP-XPCCGILXSA-N
XLogP4.94
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione (CID 11597732) is 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione is Cc1cc(C(F)(F)C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1OC(=O)NC1=O.
What is the InChIKey of 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione?
The InChIKey is WDWGLNNQVHOPDP-XPCCGILXSA-N. The full InChI is InChI=1S/C21H16F5NO5/c1-10-8-11(20(22,23)21(24,25)26)2-5-15(10)31-12-3-4-13-14(6-7-30-16(13)9-12)17-18(28)27-19(29)32-17/h2-5,8-9,14,17H,6-7H2,1H3,(H,27,28,29)/t14-,17?/m1/s1.
What are the key properties of 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione?
5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione has a molecular weight of 457.35 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-7-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 11597732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).