methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate

C38H33F6NO5 — CID 88956420

IUPACmethyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3cc4c(cc3CN3C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]3C)CCC4)c2)c(C)c1
InChIInChI=1S/C38H33F6NO5/c1-20-12-25(35(46)49-4)8-10-30(20)24-9-11-33(48-3)32(17-24)31-16-23-7-5-6-22(23)13-27(31)19-45-21(2)34(50-36(45)47)26-14-28(37(39,40)41)18-29(15-26)38(42,43)44/h8-18,21,34H,5-7,19H2,1-4H3/t21-,34?/m0/s1
InChIKeyQVANWURMWPGBKK-WABSOPGISA-N
MW697.67 g/mol
LogP9.73
Rot. Bonds7

About methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate

methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate (PubChem CID 88956420) has the molecular formula C38H33F6NO5 and a molecular weight of 697.67 g/mol. Its IUPAC name is methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate
PubChem CID88956420
Molecular FormulaC38H33F6NO5
Molecular Weight697.67 g/mol
Exact Mass697.23
IUPAC Namemethyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3cc4c(cc3CN3C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]3C)CCC4)c2)c(C)c1
InChIInChI=1S/C38H33F6NO5/c1-20-12-25(35(46)49-4)8-10-30(20)24-9-11-33(48-3)32(17-24)31-16-23-7-5-6-22(23)13-27(31)19-45-21(2)34(50-36(45)47)26-14-28(37(39,40)41)18-29(15-26)38(42,43)44/h8-18,21,34H,5-7,19H2,1-4H3/t21-,34?/m0/s1
InChIKeyQVANWURMWPGBKK-WABSOPGISA-N
XLogP9.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.67
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate (CID 88956420) is methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3cc4c(cc3CN3C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]3C)CCC4)c2)c(C)c1.
What is the InChIKey of methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate?
The InChIKey is QVANWURMWPGBKK-WABSOPGISA-N. The full InChI is InChI=1S/C38H33F6NO5/c1-20-12-25(35(46)49-4)8-10-30(20)24-9-11-33(48-3)32(17-24)31-16-23-7-5-6-22(23)13-27(31)19-45-21(2)34(50-36(45)47)26-14-28(37(39,40)41)18-29(15-26)38(42,43)44/h8-18,21,34H,5-7,19H2,1-4H3/t21-,34?/m0/s1.
What are the key properties of methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate?
methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate has a molecular weight of 697.67 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate is sourced from PubChem (CID 88956420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).