4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

C34H45N3O8 — CID 171768249

IUPAC4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H45N3O8/c1-21(2)43-33(40)25(7)26(34(41)44-22(3)4)20-24(6)32(39)42-18-12-8-9-15-31(38)45-30-17-16-23(5)19-29(30)37-35-27-13-10-11-14-28(27)36-37/h10-11,13-14,16-17,19,21-22,24-26H,8-9,12,15,18,20H2,1-7H3
InChIKeyUDUJZSYLRGLWEO-UHFFFAOYSA-N
MW623.75 g/mol
LogP5.92
Rot. Bonds16

About 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768249) has the molecular formula C34H45N3O8 and a molecular weight of 623.75 g/mol. Its IUPAC name is 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768249
Molecular FormulaC34H45N3O8
Molecular Weight623.75 g/mol
Exact Mass623.32
IUPAC Name4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H45N3O8/c1-21(2)43-33(40)25(7)26(34(41)44-22(3)4)20-24(6)32(39)42-18-12-8-9-15-31(38)45-30-17-16-23(5)19-29(30)37-35-27-13-10-11-14-28(27)36-37/h10-11,13-14,16-17,19,21-22,24-26H,8-9,12,15,18,20H2,1-7H3
InChIKeyUDUJZSYLRGLWEO-UHFFFAOYSA-N
XLogP5.92
TPSA135.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 55.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768249) is 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is Cc1ccc(OC(=O)CCCCCOC(=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-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is UDUJZSYLRGLWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O8/c1-21(2)43-33(40)25(7)26(34(41)44-22(3)4)20-24(6)32(39)42-18-12-8-9-15-31(38)45-30-17-16-23(5)19-29(30)37-35-27-13-10-11-14-28(27)36-37/h10-11,13-14,16-17,19,21-22,24-26H,8-9,12,15,18,20H2,1-7H3.
What are the key properties of 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 623.75 g/mol, XLogP of 5.92, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[6-[2-(benzotriazol-2-yl)-4-methylphenoxy]-6-oxohexyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).