methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate

C30H36FNO5 — CID 59016787

IUPACmethyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C30H36FNO5/c1-20-10-11-22(16-27(20)31)17-30(3,4)32-18-24(33)19-36-21(2)26-8-6-7-9-28(26)37-25-14-12-23(13-15-25)29(34)35-5/h6-16,21,24,32-33H,17-19H2,1-5H3/t21-,24-/m1/s1
InChIKeyYOWJATTWLFQSDP-ZJSXRUAMSA-N
MW509.62 g/mol
LogP5.76
Rot. Bonds12

About methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate

methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate (PubChem CID 59016787) has the molecular formula C30H36FNO5 and a molecular weight of 509.62 g/mol. Its IUPAC name is methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate
PubChem CID59016787
Molecular FormulaC30H36FNO5
Molecular Weight509.62 g/mol
Exact Mass509.26
IUPAC Namemethyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C30H36FNO5/c1-20-10-11-22(16-27(20)31)17-30(3,4)32-18-24(33)19-36-21(2)26-8-6-7-9-28(26)37-25-14-12-23(13-15-25)29(34)35-5/h6-16,21,24,32-33H,17-19H2,1-5H3/t21-,24-/m1/s1
InChIKeyYOWJATTWLFQSDP-ZJSXRUAMSA-N
XLogP5.76
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate?
The IUPAC name of methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate (CID 59016787) is methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate?
The canonical SMILES for methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(C)c(F)c2)cc1.
What is the InChIKey of methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate?
The InChIKey is YOWJATTWLFQSDP-ZJSXRUAMSA-N. The full InChI is InChI=1S/C30H36FNO5/c1-20-10-11-22(16-27(20)31)17-30(3,4)32-18-24(33)19-36-21(2)26-8-6-7-9-28(26)37-25-14-12-23(13-15-25)29(34)35-5/h6-16,21,24,32-33H,17-19H2,1-5H3/t21-,24-/m1/s1.
What are the key properties of methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate?
methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate has a molecular weight of 509.62 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate is sourced from PubChem (CID 59016787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).