[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate

C24H27N3O6 — CID 18716479

IUPAC[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1cc(C)c(O)c(-n2nc3ccc(C)cc3n2)c1
InChIInChI=1S/C24H27N3O6/c1-14(2)24(31)33-13-18(28)12-32-22(29)8-6-17-10-16(4)23(30)21(11-17)27-25-19-7-5-15(3)9-20(19)26-27/h5,7,9-11,18,28,30H,1,6,8,12-13H2,2-4H3
InChIKeySPILTOBMJHRTIU-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.70
Rot. Bonds9

About [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate (PubChem CID 18716479) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
PubChem CID18716479
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)CCc1cc(C)c(O)c(-n2nc3ccc(C)cc3n2)c1
InChIInChI=1S/C24H27N3O6/c1-14(2)24(31)33-13-18(28)12-32-22(29)8-6-17-10-16(4)23(30)21(11-17)27-25-19-7-5-15(3)9-20(19)26-27/h5,7,9-11,18,28,30H,1,6,8,12-13H2,2-4H3
InChIKeySPILTOBMJHRTIU-UHFFFAOYSA-N
XLogP2.70
TPSA123.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate (CID 18716479) is [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC(=O)CCc1cc(C)c(O)c(-n2nc3ccc(C)cc3n2)c1.
What is the InChIKey of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
The InChIKey is SPILTOBMJHRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14(2)24(31)33-13-18(28)12-32-22(29)8-6-17-10-16(4)23(30)21(11-17)27-25-19-7-5-15(3)9-20(19)26-27/h5,7,9-11,18,28,30H,1,6,8,12-13H2,2-4H3.
What are the key properties of [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate has a molecular weight of 453.50 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[4-hydroxy-3-methyl-5-(5-methylbenzotriazol-2-yl)phenyl]propanoyloxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 18716479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).