methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate

C38H39F6NO5 — CID 130180305

IUPACmethyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4C)CC(C)(C)CC3)c(OC)cc2C)c(C)c1
InChIInChI=1S/C38H39F6NO5/c1-20-12-23(34(46)49-7)8-9-28(20)30-17-31(32(48-6)13-21(30)2)29-10-11-36(4,5)18-25(29)19-45-22(3)33(50-35(45)47)24-14-26(37(39,40)41)16-27(15-24)38(42,43)44/h8-9,12-17,22,33H,10-11,18-19H2,1-7H3/t22?,33-/m0/s1
InChIKeyLILXACUWWGCOBB-HUXBHJFZSA-N
MW703.72 g/mol
LogP10.35
Rot. Bonds7

About methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate

methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate (PubChem CID 130180305) has the molecular formula C38H39F6NO5 and a molecular weight of 703.72 g/mol. Its IUPAC name is methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate
PubChem CID130180305
Molecular FormulaC38H39F6NO5
Molecular Weight703.72 g/mol
Exact Mass703.27
IUPAC Namemethyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4C)CC(C)(C)CC3)c(OC)cc2C)c(C)c1
InChIInChI=1S/C38H39F6NO5/c1-20-12-23(34(46)49-7)8-9-28(20)30-17-31(32(48-6)13-21(30)2)29-10-11-36(4,5)18-25(29)19-45-22(3)33(50-35(45)47)24-14-26(37(39,40)41)16-27(15-24)38(42,43)44/h8-9,12-17,22,33H,10-11,18-19H2,1-7H3/t22?,33-/m0/s1
InChIKeyLILXACUWWGCOBB-HUXBHJFZSA-N
XLogP10.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.72
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate (CID 130180305) is methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4C)CC(C)(C)CC3)c(OC)cc2C)c(C)c1.
What is the InChIKey of methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate?
The InChIKey is LILXACUWWGCOBB-HUXBHJFZSA-N. The full InChI is InChI=1S/C38H39F6NO5/c1-20-12-23(34(46)49-7)8-9-28(20)30-17-31(32(48-6)13-21(30)2)29-10-11-36(4,5)18-25(29)19-45-22(3)33(50-35(45)47)24-14-26(37(39,40)41)16-27(15-24)38(42,43)44/h8-9,12-17,22,33H,10-11,18-19H2,1-7H3/t22?,33-/m0/s1.
What are the key properties of methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate?
methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate has a molecular weight of 703.72 g/mol, XLogP of 10.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate is sourced from PubChem (CID 130180305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).