methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate

C24H23F6NO3 — CID 138969203

IUPACmethyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate
SMILESCCCCC(C(=O)OC)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C2=NCCO2)c1
InChIInChI=1S/C24H23F6NO3/c1-3-4-5-19(22(32)33-2)14-6-7-18(20(12-14)21-31-8-9-34-21)15-10-16(23(25,26)27)13-17(11-15)24(28,29)30/h6-7,10-13,19H,3-5,8-9H2,1-2H3
InChIKeyZHYNNMDQONSAIZ-UHFFFAOYSA-N
MW487.44 g/mol
LogP6.61
Rot. Bonds7

About methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate

methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate (PubChem CID 138969203) has the molecular formula C24H23F6NO3 and a molecular weight of 487.44 g/mol. Its IUPAC name is methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate
PubChem CID138969203
Molecular FormulaC24H23F6NO3
Molecular Weight487.44 g/mol
Exact Mass487.16
IUPAC Namemethyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate
SMILESCCCCC(C(=O)OC)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C2=NCCO2)c1
InChIInChI=1S/C24H23F6NO3/c1-3-4-5-19(22(32)33-2)14-6-7-18(20(12-14)21-31-8-9-34-21)15-10-16(23(25,26)27)13-17(11-15)24(28,29)30/h6-7,10-13,19H,3-5,8-9H2,1-2H3
InChIKeyZHYNNMDQONSAIZ-UHFFFAOYSA-N
XLogP6.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
The IUPAC name of methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate (CID 138969203) is methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate.
What is the SMILES notation for methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
The canonical SMILES for methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate is CCCCC(C(=O)OC)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C2=NCCO2)c1.
What is the InChIKey of methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
The InChIKey is ZHYNNMDQONSAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6NO3/c1-3-4-5-19(22(32)33-2)14-6-7-18(20(12-14)21-31-8-9-34-21)15-10-16(23(25,26)27)13-17(11-15)24(28,29)30/h6-7,10-13,19H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate?
methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate has a molecular weight of 487.44 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3,5-bis(trifluoromethyl)phenyl]-3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]hexanoate is sourced from PubChem (CID 138969203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).