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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate
CID 59016720
methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate
CID 58027450
4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid
CID 67075109
4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-(trifluoromethyl)benzoic acid
CID 67075068
4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid
CID 67074569
4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid
CID 59016693
4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid
CID 67075114
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid
CID 59016756
4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid
CID 67075162
2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid
CID 87259364
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(2-methylphenyl)ethoxy]propan-2-ol
CID 10222076
4-[2-[1-[(2S)-3-[[1-(4-ethyl-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074866

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).