5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one

C24H29N3O4 — CID 168862127

IUPAC5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one
SMILESC=C(C)C(=O)C(Oc1ccc(-n2nc3ccc(OC)cc3n2)cc1)C(O)CC(C)(C)C
InChIInChI=1S/C24H29N3O4/c1-15(2)22(29)23(21(28)14-24(3,4)5)31-17-9-7-16(8-10-17)27-25-19-12-11-18(30-6)13-20(19)26-27/h7-13,21,23,28H,1,14H2,2-6H3
InChIKeyUUMVMNPTKWTSLN-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.12
Rot. Bonds8

About 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one

5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one (PubChem CID 168862127) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one.

Molecular Properties

Compound Name5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one
PubChem CID168862127
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one
SMILESC=C(C)C(=O)C(Oc1ccc(-n2nc3ccc(OC)cc3n2)cc1)C(O)CC(C)(C)C
InChIInChI=1S/C24H29N3O4/c1-15(2)22(29)23(21(28)14-24(3,4)5)31-17-9-7-16(8-10-17)27-25-19-12-11-18(30-6)13-20(19)26-27/h7-13,21,23,28H,1,14H2,2-6H3
InChIKeyUUMVMNPTKWTSLN-UHFFFAOYSA-N
XLogP4.12
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one?
The IUPAC name of 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one (CID 168862127) is 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one.
What is the SMILES notation for 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one?
The canonical SMILES for 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one is C=C(C)C(=O)C(Oc1ccc(-n2nc3ccc(OC)cc3n2)cc1)C(O)CC(C)(C)C.
What is the InChIKey of 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one?
The InChIKey is UUMVMNPTKWTSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15(2)22(29)23(21(28)14-24(3,4)5)31-17-9-7-16(8-10-17)27-25-19-12-11-18(30-6)13-20(19)26-27/h7-13,21,23,28H,1,14H2,2-6H3.
What are the key properties of 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one?
5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one has a molecular weight of 423.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[4-(5-methoxybenzotriazol-2-yl)phenoxy]-2,7,7-trimethyloct-1-en-3-one is sourced from PubChem (CID 168862127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).