methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate

C35H32F3NO6 — CID 24740082

IUPACmethyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3CC[C@@H](c4ccccc4OC)OC3=O)c2)c(C)c1
InChIInChI=1S/C35H32F3NO6/c1-21-17-23(33(40)44-4)9-12-26(21)22-10-14-31(43-3)29(19-22)27-13-11-25(35(36,37)38)18-24(27)20-39-16-15-32(45-34(39)41)28-7-5-6-8-30(28)42-2/h5-14,17-19,32H,15-16,20H2,1-4H3/t32-/m0/s1
InChIKeyWBZHHJDYGYSYGY-YTTGMZPUSA-N
MW619.64 g/mol
LogP8.24
Rot. Bonds8

About methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate

methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate (PubChem CID 24740082) has the molecular formula C35H32F3NO6 and a molecular weight of 619.64 g/mol. Its IUPAC name is methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
PubChem CID24740082
Molecular FormulaC35H32F3NO6
Molecular Weight619.64 g/mol
Exact Mass619.22
IUPAC Namemethyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3CC[C@@H](c4ccccc4OC)OC3=O)c2)c(C)c1
InChIInChI=1S/C35H32F3NO6/c1-21-17-23(33(40)44-4)9-12-26(21)22-10-14-31(43-3)29(19-22)27-13-11-25(35(36,37)38)18-24(27)20-39-16-15-32(45-34(39)41)28-7-5-6-8-30(28)42-2/h5-14,17-19,32H,15-16,20H2,1-4H3/t32-/m0/s1
InChIKeyWBZHHJDYGYSYGY-YTTGMZPUSA-N
XLogP8.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate (CID 24740082) is methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3ccc(C(F)(F)F)cc3CN3CC[C@@H](c4ccccc4OC)OC3=O)c2)c(C)c1.
What is the InChIKey of methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
The InChIKey is WBZHHJDYGYSYGY-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32F3NO6/c1-21-17-23(33(40)44-4)9-12-26(21)22-10-14-31(43-3)29(19-22)27-13-11-25(35(36,37)38)18-24(27)20-39-16-15-32(45-34(39)41)28-7-5-6-8-30(28)42-2/h5-14,17-19,32H,15-16,20H2,1-4H3/t32-/m0/s1.
What are the key properties of methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate?
methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate has a molecular weight of 619.64 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoate is sourced from PubChem (CID 24740082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).