[2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate

C25H28F3N3O3 — CID 69135027

IUPAC[2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)C(C)(C)c1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C25H28F3N3O3/c1-6-7-8-22(34-23(33)15(2)3)24(4,5)16-10-12-21(32)20(14-16)31-29-18-11-9-17(25(26,27)28)13-19(18)30-31/h9-14,22,32H,2,6-8H2,1,3-5H3
InChIKeyBJBAIMVSTRYNDC-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.10
Rot. Bonds8

About [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate

[2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate (PubChem CID 69135027) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate
PubChem CID69135027
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name[2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)C(C)(C)c1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1
InChIInChI=1S/C25H28F3N3O3/c1-6-7-8-22(34-23(33)15(2)3)24(4,5)16-10-12-21(32)20(14-16)31-29-18-11-9-17(25(26,27)28)13-19(18)30-31/h9-14,22,32H,2,6-8H2,1,3-5H3
InChIKeyBJBAIMVSTRYNDC-UHFFFAOYSA-N
XLogP6.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate (CID 69135027) is [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCC)C(C)(C)c1ccc(O)c(-n2nc3ccc(C(F)(F)F)cc3n2)c1.
What is the InChIKey of [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate?
The InChIKey is BJBAIMVSTRYNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-6-7-8-22(34-23(33)15(2)3)24(4,5)16-10-12-21(32)20(14-16)31-29-18-11-9-17(25(26,27)28)13-19(18)30-31/h9-14,22,32H,2,6-8H2,1,3-5H3.
What are the key properties of [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate?
[2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate has a molecular weight of 475.51 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-hydroxy-3-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylheptan-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 69135027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).