4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

C34H43N3O10 — CID 171768265

IUPAC4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCC(=O)OCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H43N3O10/c1-20(2)45-33(41)24(7)25(34(42)46-21(3)4)19-23(6)32(40)44-17-16-43-30(38)14-15-31(39)47-29-13-12-22(5)18-28(29)37-35-26-10-8-9-11-27(26)36-37/h8-13,18,20-21,23-25H,14-17,19H2,1-7H3
InChIKeyQLELPIKPMVEWNR-UHFFFAOYSA-N
MW653.73 g/mol
LogP4.68
Rot. Bonds16

About 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768265) has the molecular formula C34H43N3O10 and a molecular weight of 653.73 g/mol. Its IUPAC name is 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768265
Molecular FormulaC34H43N3O10
Molecular Weight653.73 g/mol
Exact Mass653.29
IUPAC Name4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCC(=O)OCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H43N3O10/c1-20(2)45-33(41)24(7)25(34(42)46-21(3)4)19-23(6)32(40)44-17-16-43-30(38)14-15-31(39)47-29-13-12-22(5)18-28(29)37-35-26-10-8-9-11-27(26)36-37/h8-13,18,20-21,23-25H,14-17,19H2,1-7H3
InChIKeyQLELPIKPMVEWNR-UHFFFAOYSA-N
XLogP4.68
TPSA162.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

4-O,6-O,8-O,10-O,12-O,14-O,16-O,18-O-octakis[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylnonadecane-1,2,4,6,8,10,12,14,16,18-decacarboxylate
CID 171768311
4-O,6-O,8-O-tris[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]butyl] 1-O,2-O-dipropan-2-yl 1-methylnonane-1,2,4,6,8-pentacarboxylate
CID 171768405
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 171768375
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768286
[2-(benzotriazol-2-yl)-4-methylphenyl] 6-prop-2-enoyloxyhexanoate
CID 171768470
[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
CID 872291
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
4-O-[5-(4-phenylphenoxy)pentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
CID 171768357
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methoxyacetamide
CID 91962428
2-[2-(benzotriazol-2-yl)-4-methylphenoxy]-N-methylacetamide
CID 91962426
2-(5-methyl-2-tridecoxyphenyl)benzotriazole
CID 59946740
[2-(benzotriazol-2-yl)-4-methylphenyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186219

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768265) is 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is Cc1ccc(OC(=O)CCC(=O)OCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is QLELPIKPMVEWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O10/c1-20(2)45-33(41)24(7)25(34(42)46-21(3)4)19-23(6)32(40)44-17-16-43-30(38)14-15-31(39)47-29-13-12-22(5)18-28(29)37-35-26-10-8-9-11-27(26)36-37/h8-13,18,20-21,23-25H,14-17,19H2,1-7H3.
What are the key properties of 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 653.73 g/mol, XLogP of 4.68, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutanoyl]oxyethyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).