ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C24H21F2N3O5 — CID 155422645

IUPACethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2cc(OC(F)F)ccc2c1
InChIInChI=1S/C24H21F2N3O5/c1-3-32-23(30)21-22(29(28-27-21)14-15-4-8-18(31-2)9-5-15)33-19-10-6-17-13-20(34-24(25)26)11-7-16(17)12-19/h4-13,24H,3,14H2,1-2H3
InChIKeyZPYMSRPCXUIETR-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.06
Rot. Bonds9

About ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422645) has the molecular formula C24H21F2N3O5 and a molecular weight of 469.44 g/mol. Its IUPAC name is ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422645
Molecular FormulaC24H21F2N3O5
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Nameethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2cc(OC(F)F)ccc2c1
InChIInChI=1S/C24H21F2N3O5/c1-3-32-23(30)21-22(29(28-27-21)14-15-4-8-18(31-2)9-5-15)33-19-10-6-17-13-20(34-24(25)26)11-7-16(17)12-19/h4-13,24H,3,14H2,1-2H3
InChIKeyZPYMSRPCXUIETR-UHFFFAOYSA-N
XLogP5.06
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate 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

ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422633
ethyl 1-[(4-methoxyphenyl)methyl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]triazole-4-carboxylate
CID 156755941
3,4-difluorophenol;5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(3,4-difluorophenoxy)-1H-triazole-5-carboxylic acid;ethyl 5-(3,4-difluorophenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 160888205
ethyl 5-[4-(4-fluorophenyl)cyclohexyl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422609
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422721
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
4-chloro-3-(trifluoromethoxy)phenol;5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-[4-chloro-3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[4-chloro-3-(trifluoromethoxy)phenoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 162232303
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
5-(4-isoquinolin-6-ylphenoxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422283
1,3-benzothiazol-6-ol;5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;4-(1,3-benzothiazol-6-yloxy)-1H-triazole-5-carboxylic acid;ethyl 5-(1,3-benzothiazol-6-yloxy)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
CID 161440493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422645) is ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Oc1ccc2cc(OC(F)F)ccc2c1.
What is the InChIKey of ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is ZPYMSRPCXUIETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O5/c1-3-32-23(30)21-22(29(28-27-21)14-15-4-8-18(31-2)9-5-15)33-19-10-6-17-13-20(34-24(25)26)11-7-16(17)12-19/h4-13,24H,3,14H2,1-2H3.
What are the key properties of ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 469.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).