methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

C141H174N18O18 — CID 139080785

IUPACmethyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
SMILESCOC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.COC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.COC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1
InChIInChI=1S/3C47H58N6O6/c3*1-44(2,3)28-46(7,8)32-22-30(42(58-26-40(54)56-11)38(24-32)52-48-34-17-13-14-18-35(34)49-52)21-31-23-33(47(9,10)29-45(4,5)6)25-39(43(31)59-27-41(55)57-12)53-50-36-19-15-16-20-37(36)51-53/h3*13-20,22-25H,21,26-29H2,1-12H3
InChIKeyMJYQHIULSFWNHK-UHFFFAOYSA-N
MW2409.05 g/mol
LogP27.83
Rot. Bonds42

About methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (PubChem CID 139080785) has the molecular formula C141H174N18O18 and a molecular weight of 2409.05 g/mol. Its IUPAC name is methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
PubChem CID139080785
Molecular FormulaC141H174N18O18
Molecular Weight2409.05 g/mol
Exact Mass2407.33
IUPAC Namemethyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
SMILESCOC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.COC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.COC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1
InChIInChI=1S/3C47H58N6O6/c3*1-44(2,3)28-46(7,8)32-22-30(42(58-26-40(54)56-11)38(24-32)52-48-34-17-13-14-18-35(34)49-52)21-31-23-33(47(9,10)29-45(4,5)6)25-39(43(31)59-27-41(55)57-12)53-50-36-19-15-16-20-37(36)51-53/h3*13-20,22-25H,21,26-29H2,1-12H3
InChIKeyMJYQHIULSFWNHK-UHFFFAOYSA-N
XLogP27.83
TPSA397.44 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds42
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002409.05
LogP ≤ 527.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The IUPAC name of methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (CID 139080785) is methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is COC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.COC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.COC(=O)COc1c(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2OCC(=O)OC)cc(C(C)(C)CC(C)(C)C)cc1-n1nc2ccccc2n1.
What is the InChIKey of methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The InChIKey is MJYQHIULSFWNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C47H58N6O6/c3*1-44(2,3)28-46(7,8)32-22-30(42(58-26-40(54)56-11)38(24-32)52-48-34-17-13-14-18-35(34)49-52)21-31-23-33(47(9,10)29-45(4,5)6)25-39(43(31)59-27-41(55)57-12)53-50-36-19-15-16-20-37(36)51-53/h3*13-20,22-25H,21,26-29H2,1-12H3.
What are the key properties of methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate has a molecular weight of 2409.05 g/mol, XLogP of 27.83, 42 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-(2-methoxy-2-oxoethoxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is sourced from PubChem (CID 139080785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).