(E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid

C21H20F3N3O4 — CID 118305873

IUPAC(E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid
SMILESCOc1cc(CCC/C=C(\C)C(=O)O)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C21H20F3N3O4/c1-12(20(29)30)5-3-4-6-13-9-17(19(28)18(10-13)31-2)27-25-15-8-7-14(21(22,23)24)11-16(15)26-27/h5,7-11,28H,3-4,6H2,1-2H3,(H,29,30)/b12-5+
InChIKeyQHZBILMTUUCRNH-LFYBBSHMSA-N
MW435.40 g/mol
LogP4.51
Rot. Bonds7

About (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid

(E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid (PubChem CID 118305873) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid
PubChem CID118305873
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid
SMILESCOc1cc(CCC/C=C(\C)C(=O)O)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O
InChIInChI=1S/C21H20F3N3O4/c1-12(20(29)30)5-3-4-6-13-9-17(19(28)18(10-13)31-2)27-25-15-8-7-14(21(22,23)24)11-16(15)26-27/h5,7-11,28H,3-4,6H2,1-2H3,(H,29,30)/b12-5+
InChIKeyQHZBILMTUUCRNH-LFYBBSHMSA-N
XLogP4.51
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid?
The IUPAC name of (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid (CID 118305873) is (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid.
What is the SMILES notation for (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid?
The canonical SMILES for (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid is COc1cc(CCC/C=C(\C)C(=O)O)cc(-n2nc3ccc(C(F)(F)F)cc3n2)c1O.
What is the InChIKey of (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid?
The InChIKey is QHZBILMTUUCRNH-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-12(20(29)30)5-3-4-6-13-9-17(19(28)18(10-13)31-2)27-25-15-8-7-14(21(22,23)24)11-16(15)26-27/h5,7-11,28H,3-4,6H2,1-2H3,(H,29,30)/b12-5+.
What are the key properties of (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid?
(E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid has a molecular weight of 435.40 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-hydroxy-3-methoxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]-2-methylhex-2-enoic acid is sourced from PubChem (CID 118305873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).