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

C27H21F4NO4 — CID 66891171

IUPACmethyl 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
SMILESCOC(=O)Cc1ccc(F)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H]3Cc4ccccc4[C@H]32)c1
InChIInChI=1S/C27H21F4NO4/c1-35-24(33)11-15-6-9-22(28)21(10-15)19-8-7-18(27(29,30)31)12-17(19)14-32-25-20-5-3-2-4-16(20)13-23(25)36-26(32)34/h2-10,12,23,25H,11,13-14H2,1H3/t23-,25+/m0/s1
InChIKeyJWIWKIZQYDIEDR-UKILVPOCSA-N
MW499.46 g/mol
LogP5.85
Rot. Bonds5

About 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

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 (PubChem CID 66891171) has the molecular formula C27H21F4NO4 and a molecular weight of 499.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID66891171
Molecular FormulaC27H21F4NO4
Molecular Weight499.46 g/mol
Exact Mass499.14
IUPAC Namemethyl 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
SMILESCOC(=O)Cc1ccc(F)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H]3Cc4ccccc4[C@H]32)c1
InChIInChI=1S/C27H21F4NO4/c1-35-24(33)11-15-6-9-22(28)21(10-15)19-8-7-18(27(29,30)31)12-17(19)14-32-25-20-5-3-2-4-16(20)13-23(25)36-26(32)34/h2-10,12,23,25H,11,13-14H2,1H3/t23-,25+/m0/s1
InChIKeyJWIWKIZQYDIEDR-UKILVPOCSA-N
XLogP5.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Cc1ccc(F)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H]3Cc4ccccc4[C@H]32)c1.
What is the InChIKey of 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?
The InChIKey is JWIWKIZQYDIEDR-UKILVPOCSA-N. The full InChI is InChI=1S/C27H21F4NO4/c1-35-24(33)11-15-6-9-22(28)21(10-15)19-8-7-18(27(29,30)31)12-17(19)14-32-25-20-5-3-2-4-16(20)13-23(25)36-26(32)34/h2-10,12,23,25H,11,13-14H2,1H3/t23-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 499.46 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66891171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).