ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol

C30H30F6N2O5 — CID 86607970

IUPACethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1CO.CCOC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C16H16F3NO3.C14H14F3NO2/c1-4-22-15(21)13-12(9(2)3)20-14(23-13)10-5-7-11(8-6-10)16(17,18)19;1-8(2)12-11(7-19)20-13(18-12)9-3-5-10(6-4-9)14(15,16)17/h5-9H,4H2,1-3H3;3-6,8,19H,7H2,1-2H3
InChIKeyVZQHXKSVLBEKDS-UHFFFAOYSA-N
MW612.57 g/mol
LogP8.64
Rot. Bonds7

About ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol

ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol (PubChem CID 86607970) has the molecular formula C30H30F6N2O5 and a molecular weight of 612.57 g/mol. Its IUPAC name is ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol.

Molecular Properties

Compound Nameethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
PubChem CID86607970
Molecular FormulaC30H30F6N2O5
Molecular Weight612.57 g/mol
Exact Mass612.21
IUPAC Nameethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1CO.CCOC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C16H16F3NO3.C14H14F3NO2/c1-4-22-15(21)13-12(9(2)3)20-14(23-13)10-5-7-11(8-6-10)16(17,18)19;1-8(2)12-11(7-19)20-13(18-12)9-3-5-10(6-4-9)14(15,16)17/h5-9H,4H2,1-3H3;3-6,8,19H,7H2,1-2H3
InChIKeyVZQHXKSVLBEKDS-UHFFFAOYSA-N
XLogP8.64
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.57
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol?
The IUPAC name of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol (CID 86607970) is ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol.
What is the SMILES notation for ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol?
The canonical SMILES for ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1CO.CCOC(=O)c1oc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C.
What is the InChIKey of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol?
The InChIKey is VZQHXKSVLBEKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3.C14H14F3NO2/c1-4-22-15(21)13-12(9(2)3)20-14(23-13)10-5-7-11(8-6-10)16(17,18)19;1-8(2)12-11(7-19)20-13(18-12)9-3-5-10(6-4-9)14(15,16)17/h5-9H,4H2,1-3H3;3-6,8,19H,7H2,1-2H3.
What are the key properties of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol?
ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol has a molecular weight of 612.57 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxylate;[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methanol is sourced from PubChem (CID 86607970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).