methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate

C17H15N3O5 — CID 7705938

IUPACmethyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc(COn2nnc3ccc(C(=O)OC)cc32)cc1
InChIInChI=1S/C17H15N3O5/c1-23-16(21)12-5-3-11(4-6-12)10-25-20-15-9-13(17(22)24-2)7-8-14(15)18-19-20/h3-9H,10H2,1-2H3
InChIKeyJLGZPUWOGIUDNB-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.63
Rot. Bonds5

About methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate

methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate (PubChem CID 7705938) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
PubChem CID7705938
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namemethyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc(COn2nnc3ccc(C(=O)OC)cc32)cc1
InChIInChI=1S/C17H15N3O5/c1-23-16(21)12-5-3-11(4-6-12)10-25-20-15-9-13(17(22)24-2)7-8-14(15)18-19-20/h3-9H,10H2,1-2H3
InChIKeyJLGZPUWOGIUDNB-UHFFFAOYSA-N
XLogP1.63
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[2-(cyclopropylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706021
methyl 3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706166
methyl 3-[2-(2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706094
methyl 3-[2-(furan-2-ylmethylamino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705969
methyl 3-[2-(4-chloro-2-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706071
4-[(6-chlorobenzotriazol-1-yl)oxymethyl]-N-phenylbenzamide
CID 7697148
methyl 3-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7705944
methyl 3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethoxy]benzotriazole-5-carboxylate
CID 7706238
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
methyl 3-acetylbenzimidazole-5-carboxylate
CID 12795316
3-[(4-tert-butylphenyl)methoxy]-N,N-dimethylbenzotriazole-5-sulfonamide
CID 7696557
4-[(6-chlorobenzotriazol-1-yl)oxymethyl]benzonitrile
CID 7686868

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate?
The IUPAC name of methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate (CID 7705938) is methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate is COC(=O)c1ccc(COn2nnc3ccc(C(=O)OC)cc32)cc1.
What is the InChIKey of methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate?
The InChIKey is JLGZPUWOGIUDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-23-16(21)12-5-3-11(4-6-12)10-25-20-15-9-13(17(22)24-2)7-8-14(15)18-19-20/h3-9H,10H2,1-2H3.
What are the key properties of methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate?
methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate is sourced from PubChem (CID 7705938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).