methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate

C24H22ClN3O4 — CID 11612152

IUPACmethyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C24H22ClN3O4/c1-30-24(29)15-17-7-10-19(11-8-17)31-13-4-14-32-23-12-9-18(25)16-22(23)28-26-20-5-2-3-6-21(20)27-28/h2-3,5-12,16H,4,13-15H2,1H3
InChIKeyDDJNSCLRZMCRIQ-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.64
Rot. Bonds9

About methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate

methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate (PubChem CID 11612152) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate
PubChem CID11612152
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Namemethyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1
InChIInChI=1S/C24H22ClN3O4/c1-30-24(29)15-17-7-10-19(11-8-17)31-13-4-14-32-23-12-9-18(25)16-22(23)28-26-20-5-2-3-6-21(20)27-28/h2-3,5-12,16H,4,13-15H2,1H3
InChIKeyDDJNSCLRZMCRIQ-UHFFFAOYSA-N
XLogP4.64
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate 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

2-(2H-1,2,3-Benzotriazol-2-yl)-4-methylphenyl 2-chlorobenzoate
CID 587341
2-(2H-benzotriazol-2-yl)-4-methylphenyl benzoate
CID 765178
2-(2H-benzotriazol-2-yl)-4-methylphenyl 4-butoxybenzoate
CID 600869
2-[4-[3-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]propoxy]phenyl]acetic acid
CID 11517395
2-[4-[3-[4-Fluoro-2-(4,5,6,7-tetrahydrobenzotriazol-2-yl)phenoxy]propoxy]phenyl]acetic acid
CID 11711565
2-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540579
2-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 23540580
2-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 23540588
2-[2-(Benzotriazol-2-yl)-4-chlorophenoxy]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 23540589
2-[2-(Benzotriazol-2-yl)-4-fluorophenoxy]-2-(4-chlorophenyl)acetic acid
CID 23540597
2-[2-(Benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-chlorophenyl)acetic acid
CID 23540626
Ethyl 2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-[4-(trifluoromethyl)phenyl]acetate
CID 23540839

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate (CID 11612152) is methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate is COC(=O)Cc1ccc(OCCCOc2ccc(Cl)cc2-n2nc3ccccc3n2)cc1.
What is the InChIKey of methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate?
The InChIKey is DDJNSCLRZMCRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-30-24(29)15-17-7-10-19(11-8-17)31-13-4-14-32-23-12-9-18(25)16-22(23)28-26-20-5-2-3-6-21(20)27-28/h2-3,5-12,16H,4,13-15H2,1H3.
What are the key properties of methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate?
methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate has a molecular weight of 451.91 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetate is sourced from PubChem (CID 11612152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).