methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate

C22H24ClF2N3O3 — CID 153453788

IUPACmethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(C)c(CCl)c1)c1cc(OC(F)F)c2c(c1)nnn2C
InChIInChI=1S/C22H24ClF2N3O3/c1-12-6-7-13(8-15(12)11-23)18(22(2,3)20(29)30-5)14-9-16-19(28(4)27-26-16)17(10-14)31-21(24)25/h6-10,18,21H,11H2,1-5H3/t18-/m0/s1
InChIKeyLIBXGOFJNSEQGM-SFHVURJKSA-N
MW451.90 g/mol
LogP4.95
Rot. Bonds7

About methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate

methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate (PubChem CID 153453788) has the molecular formula C22H24ClF2N3O3 and a molecular weight of 451.90 g/mol. Its IUPAC name is methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
PubChem CID153453788
Molecular FormulaC22H24ClF2N3O3
Molecular Weight451.90 g/mol
Exact Mass451.15
IUPAC Namemethyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](c1ccc(C)c(CCl)c1)c1cc(OC(F)F)c2c(c1)nnn2C
InChIInChI=1S/C22H24ClF2N3O3/c1-12-6-7-13(8-15(12)11-23)18(22(2,3)20(29)30-5)14-9-16-19(28(4)27-26-16)17(10-14)31-21(24)25/h6-10,18,21H,11H2,1-5H3/t18-/m0/s1
InChIKeyLIBXGOFJNSEQGM-SFHVURJKSA-N
XLogP4.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.90
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate 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

(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 146372657
methyl (3S)-3-[4-chloro-3-(chloromethyl)phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135124211
methyl 3-[3-amino-4-[amino(cyclopropyl)amino]-2-methylphenyl]-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146413001
ethyl 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoate
CID 122653296
methyl (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 162113473
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-h][1,4]benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-(1-methylbenzotriazol-5-yl)propanoate
CID 155730674
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
methyl (3S)-3-[(1-ethyltriazol-4-yl)methoxy]-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 146233226
3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
CID 135124011
2-iodosulfanylethyl 3-(5-acetyl-4-methoxythiophen-2-yl)-3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 155466609
methyl 3-[3-amino-4-[amino(methyl)amino]phenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 155179029

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate (CID 153453788) is methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](c1ccc(C)c(CCl)c1)c1cc(OC(F)F)c2c(c1)nnn2C.
What is the InChIKey of methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
The InChIKey is LIBXGOFJNSEQGM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3/c1-12-6-7-13(8-15(12)11-23)18(22(2,3)20(29)30-5)14-9-16-19(28(4)27-26-16)17(10-14)31-21(24)25/h6-10,18,21H,11H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate?
methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate has a molecular weight of 451.90 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-(chloromethyl)-4-methylphenyl]-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 153453788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).