4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

C35H47N3O8 — CID 171768631

IUPAC4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCCCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C35H47N3O8/c1-22(2)44-34(41)26(7)27(35(42)45-23(3)4)21-25(6)33(40)43-19-13-9-8-10-16-32(39)46-31-18-17-24(5)20-30(31)38-36-28-14-11-12-15-29(28)37-38/h11-12,14-15,17-18,20,22-23,25-27H,8-10,13,16,19,21H2,1-7H3
InChIKeyNYGLNQQDHAPCEX-UHFFFAOYSA-N
MW637.77 g/mol
LogP6.31
Rot. Bonds17

About 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768631) has the molecular formula C35H47N3O8 and a molecular weight of 637.77 g/mol. Its IUPAC name is 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768631
Molecular FormulaC35H47N3O8
Molecular Weight637.77 g/mol
Exact Mass637.34
IUPAC Name4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCCCCCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C35H47N3O8/c1-22(2)44-34(41)26(7)27(35(42)45-23(3)4)21-25(6)33(40)43-19-13-9-8-10-16-32(39)46-31-18-17-24(5)20-30(31)38-36-28-14-11-12-15-29(28)37-38/h11-12,14-15,17-18,20,22-23,25-27H,8-10,13,16,19,21H2,1-7H3
InChIKeyNYGLNQQDHAPCEX-UHFFFAOYSA-N
XLogP6.31
TPSA135.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 56.31
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-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 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-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768631) is 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is Cc1ccc(OC(=O)CCCCCCOC(=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-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is NYGLNQQDHAPCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O8/c1-22(2)44-34(41)26(7)27(35(42)45-23(3)4)21-25(6)33(40)43-19-13-9-8-10-16-32(39)46-31-18-17-24(5)20-30(31)38-36-28-14-11-12-15-29(28)37-38/h11-12,14-15,17-18,20,22-23,25-27H,8-10,13,16,19,21H2,1-7H3.
What are the key properties of 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 637.77 g/mol, XLogP of 6.31, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[7-[2-(benzotriazol-2-yl)-4-methylphenoxy]-7-oxoheptyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).