methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate

C31H36N4O5 — CID 68878783

IUPACmethyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C(O)CNC(C)(C)CCn2cnc(-c3ccc(OC)cc3)n2)ccc1OCc1ccccc1
InChIInChI=1S/C31H36N4O5/c1-31(2,16-17-35-21-32-29(34-35)23-10-13-25(38-3)14-11-23)33-19-27(36)24-12-15-28(26(18-24)30(37)39-4)40-20-22-8-6-5-7-9-22/h5-15,18,21,27,33,36H,16-17,19-20H2,1-4H3
InChIKeyRFKFGZMIDAIJDU-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.81
Rot. Bonds13

About methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate

methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate (PubChem CID 68878783) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate
PubChem CID68878783
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Namemethyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(C(O)CNC(C)(C)CCn2cnc(-c3ccc(OC)cc3)n2)ccc1OCc1ccccc1
InChIInChI=1S/C31H36N4O5/c1-31(2,16-17-35-21-32-29(34-35)23-10-13-25(38-3)14-11-23)33-19-27(36)24-12-15-28(26(18-24)30(37)39-4)40-20-22-8-6-5-7-9-22/h5-15,18,21,27,33,36H,16-17,19-20H2,1-4H3
InChIKeyRFKFGZMIDAIJDU-UHFFFAOYSA-N
XLogP4.81
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate with MolForge

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Related Compounds

3-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol
CID 91048444
methyl 3-[2-(tert-butylamino)-1-hydroxyethyl]-5-phenylmethoxybenzoate
CID 21440616
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate
CID 91021302
4-[2-(benzylamino)ethyl]phenol;methyl 5-[2-[benzyl-[2-(4-hydroxyphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxybenzoate
CID 158348022
methyl 2-phenylmethoxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 10596554
N-[5-[(1R)-1-hydroxy-2-[[2-methyl-4-(4-phenylimidazol-1-yl)butan-2-yl]amino]ethyl]-2-phenylmethoxyphenyl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
CID 90937696
methyl 2-(cyclohexylmethoxy)-5-(1-hydroxy-2-phenylethyl)benzoate
CID 139950531
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
methyl 3-methoxy-7-phenylmethoxynaphthalene-2-carboxylate
CID 54308363
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate?
The IUPAC name of methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate (CID 68878783) is methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate is COC(=O)c1cc(C(O)CNC(C)(C)CCn2cnc(-c3ccc(OC)cc3)n2)ccc1OCc1ccccc1.
What is the InChIKey of methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate?
The InChIKey is RFKFGZMIDAIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-31(2,16-17-35-21-32-29(34-35)23-10-13-25(38-3)14-11-23)33-19-27(36)24-12-15-28(26(18-24)30(37)39-4)40-20-22-8-6-5-7-9-22/h5-15,18,21,27,33,36H,16-17,19-20H2,1-4H3.
What are the key properties of methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate?
methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate has a molecular weight of 544.65 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-hydroxy-2-[[4-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methylbutan-2-yl]amino]ethyl]-2-phenylmethoxybenzoate is sourced from PubChem (CID 68878783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).