benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate

C28H31N3O2 — CID 135163518

IUPACbenzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
SMILESCCc1cc([C@@H](CC(=O)OCc2ccccc2)c2ccc3c(nnn3CC)c2C)ccc1C
InChIInChI=1S/C28H31N3O2/c1-5-22-16-23(13-12-19(22)3)25(17-27(32)33-18-21-10-8-7-9-11-21)24-14-15-26-28(20(24)4)29-30-31(26)6-2/h7-16,25H,5-6,17-18H2,1-4H3/t25-/m1/s1
InChIKeyXIKXOPGMGAMCPW-RUZDIDTESA-N
MW441.58 g/mol
LogP5.90
Rot. Bonds8

About benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate

benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate (PubChem CID 135163518) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
PubChem CID135163518
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Namebenzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
SMILESCCc1cc([C@@H](CC(=O)OCc2ccccc2)c2ccc3c(nnn3CC)c2C)ccc1C
InChIInChI=1S/C28H31N3O2/c1-5-22-16-23(13-12-19(22)3)25(17-27(32)33-18-21-10-8-7-9-11-21)24-14-15-26-28(20(24)4)29-30-31(26)6-2/h7-16,25H,5-6,17-18H2,1-4H3/t25-/m1/s1
InChIKeyXIKXOPGMGAMCPW-RUZDIDTESA-N
XLogP5.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate 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

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
benzyl (3R)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylphenyl]-3-(4-chloro-1-ethylbenzotriazol-5-yl)propanoate
CID 140880650
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[[(E)-ethylidene(phenyl)-λ4-sulfanyl]-methylamino]methyl]-4-methylphenyl]propanoate
CID 149086103
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazin-3-yl)methyl]-4-methylphenyl]-3-[1-(3-hydroxypropyl)-4-methylbenzotriazol-5-yl]propanoate
CID 166172898
ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
CID 166061885
(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 158470365
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352
3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;ethyl 3-(2-benzoyl-4-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
CID 163808456
(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263941

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
The IUPAC name of benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate (CID 135163518) is benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate.
What is the SMILES notation for benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
The canonical SMILES for benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate is CCc1cc([C@@H](CC(=O)OCc2ccccc2)c2ccc3c(nnn3CC)c2C)ccc1C.
What is the InChIKey of benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
The InChIKey is XIKXOPGMGAMCPW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N3O2/c1-5-22-16-23(13-12-19(22)3)25(17-27(32)33-18-21-10-8-7-9-11-21)24-14-15-26-28(20(24)4)29-30-31(26)6-2/h7-16,25H,5-6,17-18H2,1-4H3/t25-/m1/s1.
What are the key properties of benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate?
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate has a molecular weight of 441.58 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate is sourced from PubChem (CID 135163518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).