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

C31H38FNO6 — CID 59016720

IUPACmethyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(C)c(F)c2)c(OC)c1
InChIInChI=1S/C31H38FNO6/c1-20-11-12-22(15-26(20)32)17-31(3,4)33-18-24(34)19-38-21(2)25-9-7-8-10-27(25)39-28-14-13-23(30(35)37-6)16-29(28)36-5/h7-16,21,24,33-34H,17-19H2,1-6H3/t21?,24-/m1/s1
InChIKeyCINVOUIJWNVCCY-MQNHUJCZSA-N
MW539.64 g/mol
LogP5.77
Rot. Bonds13

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

methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate (PubChem CID 59016720) has the molecular formula C31H38FNO6 and a molecular weight of 539.64 g/mol. Its IUPAC name is methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate
PubChem CID59016720
Molecular FormulaC31H38FNO6
Molecular Weight539.64 g/mol
Exact Mass539.27
IUPAC Namemethyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(C)c(F)c2)c(OC)c1
InChIInChI=1S/C31H38FNO6/c1-20-11-12-22(15-26(20)32)17-31(3,4)33-18-24(34)19-38-21(2)25-9-7-8-10-27(25)39-28-14-13-23(30(35)37-6)16-29(28)36-5/h7-16,21,24,33-34H,17-19H2,1-6H3/t21?,24-/m1/s1
InChIKeyCINVOUIJWNVCCY-MQNHUJCZSA-N
XLogP5.77
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate
CID 59016787
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-[(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-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid
CID 67074569
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-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid
CID 67075114
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
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-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
CID 67074838
4-[2-[1-[(2S)-3-[[1-(4-ethyl-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074866
(2R)-1-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]-3-[1-(2-methylphenyl)ethoxy]propan-2-ol
CID 10222076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate (CID 59016720) is methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate is COC(=O)c1ccc(Oc2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(C)c(F)c2)c(OC)c1.
What is the InChIKey of methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate?
The InChIKey is CINVOUIJWNVCCY-MQNHUJCZSA-N. The full InChI is InChI=1S/C31H38FNO6/c1-20-11-12-22(15-26(20)32)17-31(3,4)33-18-24(34)19-38-21(2)25-9-7-8-10-27(25)39-28-14-13-23(30(35)37-6)16-29(28)36-5/h7-16,21,24,33-34H,17-19H2,1-6H3/t21?,24-/m1/s1.
What are the key properties of methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate?
methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate has a molecular weight of 539.64 g/mol, XLogP of 5.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate is sourced from PubChem (CID 59016720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).