4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

C33H43N3O8 — CID 171768437

IUPAC4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C33H43N3O8/c1-20(2)42-32(39)24(7)25(33(40)43-21(3)4)19-23(6)31(38)41-17-11-10-14-30(37)44-29-16-15-22(5)18-28(29)36-34-26-12-8-9-13-27(26)35-36/h8-9,12-13,15-16,18,20-21,23-25H,10-11,14,17,19H2,1-7H3
InChIKeyINMZPQCBGXWZAY-UHFFFAOYSA-N
MW609.72 g/mol
LogP5.53
Rot. Bonds15

About 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768437) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768437
Molecular FormulaC33H43N3O8
Molecular Weight609.72 g/mol
Exact Mass609.31
IUPAC Name4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C33H43N3O8/c1-20(2)42-32(39)24(7)25(33(40)43-21(3)4)19-23(6)31(38)41-17-11-10-14-30(37)44-29-16-15-22(5)18-28(29)36-34-26-12-8-9-13-27(26)35-36/h8-9,12-13,15-16,18,20-21,23-25H,10-11,14,17,19H2,1-7H3
InChIKeyINMZPQCBGXWZAY-UHFFFAOYSA-N
XLogP5.53
TPSA135.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768437) is 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is Cc1ccc(OC(=O)CCCCOC(=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-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is INMZPQCBGXWZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-20(2)42-32(39)24(7)25(33(40)43-21(3)4)19-23(6)31(38)41-17-11-10-14-30(37)44-29-16-15-22(5)18-28(29)36-34-26-12-8-9-13-27(26)35-36/h8-9,12-13,15-16,18,20-21,23-25H,10-11,14,17,19H2,1-7H3.
What are the key properties of 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 609.72 g/mol, XLogP of 5.53, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-[2-(benzotriazol-2-yl)-4-methylphenoxy]-5-oxopentyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).