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

C32H41N3O8 — CID 171768441

IUPAC4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C32H41N3O8/c1-19(2)41-31(38)23(7)24(32(39)42-20(3)4)18-22(6)30(37)40-16-10-13-29(36)43-28-15-14-21(5)17-27(28)35-33-25-11-8-9-12-26(25)34-35/h8-9,11-12,14-15,17,19-20,22-24H,10,13,16,18H2,1-7H3
InChIKeyUXXDSAQTGNNQKT-UHFFFAOYSA-N
MW595.69 g/mol
LogP5.14
Rot. Bonds14

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

4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768441) has the molecular formula C32H41N3O8 and a molecular weight of 595.69 g/mol. Its IUPAC name is 4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768441
Molecular FormulaC32H41N3O8
Molecular Weight595.69 g/mol
Exact Mass595.29
IUPAC Name4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C32H41N3O8/c1-19(2)41-31(38)23(7)24(32(39)42-20(3)4)18-22(6)30(37)40-16-10-13-29(36)43-28-15-14-21(5)17-27(28)35-33-25-11-8-9-12-26(25)34-35/h8-9,11-12,14-15,17,19-20,22-24H,10,13,16,18H2,1-7H3
InChIKeyUXXDSAQTGNNQKT-UHFFFAOYSA-N
XLogP5.14
TPSA135.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.14
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-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 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-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768441) is 4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is Cc1ccc(OC(=O)CCCOC(=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-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is UXXDSAQTGNNQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O8/c1-19(2)41-31(38)23(7)24(32(39)42-20(3)4)18-22(6)30(37)40-16-10-13-29(36)43-28-15-14-21(5)17-27(28)35-33-25-11-8-9-12-26(25)34-35/h8-9,11-12,14-15,17,19-20,22-24H,10,13,16,18H2,1-7H3.
What are the key properties of 4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 595.69 g/mol, XLogP of 5.14, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[2-(benzotriazol-2-yl)-4-methylphenoxy]-4-oxobutyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).