ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C38H43F4NO4 — CID 129195511

IUPACethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3cc(F)c4c(c3C)CCCO4)c(C)c2C1
InChIInChI=1S/C38H43F4NO4/c1-9-45-36(44)35(47-37(6,7)8)33-22(3)27-16-17-43(24(5)25-12-14-26(15-13-25)38(40,41)42)20-30(27)23(4)32(33)29-19-31(39)34-28(21(29)2)11-10-18-46-34/h12-15,19,35H,5,9-11,16-18,20H2,1-4,6-8H3/t35-/m0/s1
InChIKeyVMRYQETZIGMKNS-DHUJRADRSA-N
MW653.76 g/mol
LogP9.21
Rot. Bonds7

About ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129195511) has the molecular formula C38H43F4NO4 and a molecular weight of 653.76 g/mol. Its IUPAC name is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129195511
Molecular FormulaC38H43F4NO4
Molecular Weight653.76 g/mol
Exact Mass653.31
IUPAC Nameethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3cc(F)c4c(c3C)CCCO4)c(C)c2C1
InChIInChI=1S/C38H43F4NO4/c1-9-45-36(44)35(47-37(6,7)8)33-22(3)27-16-17-43(24(5)25-12-14-26(15-13-25)38(40,41)42)20-30(27)23(4)32(33)29-19-31(39)34-28(21(29)2)11-10-18-46-34/h12-15,19,35H,5,9-11,16-18,20H2,1-4,6-8H3/t35-/m0/s1
InChIKeyVMRYQETZIGMKNS-DHUJRADRSA-N
XLogP9.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129195511) is ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=C(c1ccc(C(F)(F)F)cc1)N1CCc2c(C)c([C@H](OC(C)(C)C)C(=O)OCC)c(-c3cc(F)c4c(c3C)CCCO4)c(C)c2C1.
What is the InChIKey of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VMRYQETZIGMKNS-DHUJRADRSA-N. The full InChI is InChI=1S/C38H43F4NO4/c1-9-45-36(44)35(47-37(6,7)8)33-22(3)27-16-17-43(24(5)25-12-14-26(15-13-25)38(40,41)42)20-30(27)23(4)32(33)29-19-31(39)34-28(21(29)2)11-10-18-46-34/h12-15,19,35H,5,9-11,16-18,20H2,1-4,6-8H3/t35-/m0/s1.
What are the key properties of ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 653.76 g/mol, XLogP of 9.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129195511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).