methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

C27H24F3NO5 — CID 162600994

IUPACmethyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(C(F)(F)F)cc2CN2C(=O)OC3C4C=CC=CC4CC32)c1
InChIInChI=1S/C27H24F3NO5/c1-34-24(32)12-16-5-4-7-20(11-16)35-23-10-9-19(27(28,29)30)13-18(23)15-31-22-14-17-6-2-3-8-21(17)25(22)36-26(31)33/h2-11,13,17,21-22,25H,12,14-15H2,1H3
InChIKeyKAONXKJIDOQYGH-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.66
Rot. Bonds6

About methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 162600994) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID162600994
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Namemethyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(C(F)(F)F)cc2CN2C(=O)OC3C4C=CC=CC4CC32)c1
InChIInChI=1S/C27H24F3NO5/c1-34-24(32)12-16-5-4-7-20(11-16)35-23-10-9-19(27(28,29)30)13-18(23)15-31-22-14-17-6-2-3-8-21(17)25(22)36-26(31)33/h2-11,13,17,21-22,25H,12,14-15H2,1H3
InChIKeyKAONXKJIDOQYGH-UHFFFAOYSA-N
XLogP5.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-hydroxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 67105870
methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
CID 58237634
methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530
methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58237483
methyl 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66891382
methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
CID 143849693
methyl 2-[3-[2-[[ethyl-(4-methylphenyl)sulfinylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 143902291
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate
CID 58237490
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[3-[2-[[(3aS,8bR)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-fluorophenyl]acetate
CID 66891171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (CID 162600994) is methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is COC(=O)Cc1cccc(Oc2ccc(C(F)(F)F)cc2CN2C(=O)OC3C4C=CC=CC4CC32)c1.
What is the InChIKey of methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is KAONXKJIDOQYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-34-24(32)12-16-5-4-7-20(11-16)35-23-10-9-19(27(28,29)30)13-18(23)15-31-22-14-17-6-2-3-8-21(17)25(22)36-26(31)33/h2-11,13,17,21-22,25H,12,14-15H2,1H3.
What are the key properties of methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 499.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[(2-oxo-4,4a,8a,8b-tetrahydro-3aH-indeno[2,1-d][1,3]oxazol-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 162600994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).