propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C21H22F3N3O5 — CID 53386233

IUPACpropan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(O/C=C/C(=O)OC(C)C)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H22F3N3O5/c1-13(2)31-18(28)5-7-27-12-25-20(26-27)15-9-16(21(22,23)24)11-17(10-15)30-8-6-19(29)32-14(3)4/h5-14H,1-4H3/b7-5-,8-6+
InChIKeyWJBGEGUKFZRCNV-CGXWXWIYSA-N
MW453.42 g/mol
LogP4.23
Rot. Bonds8

About propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386233) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386233
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Namepropan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(O/C=C/C(=O)OC(C)C)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H22F3N3O5/c1-13(2)31-18(28)5-7-27-12-25-20(26-27)15-9-16(21(22,23)24)11-17(10-15)30-8-6-19(29)32-14(3)4/h5-14H,1-4H3/b7-5-,8-6+
InChIKeyWJBGEGUKFZRCNV-CGXWXWIYSA-N
XLogP4.23
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386233) is propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(O/C=C/C(=O)OC(C)C)cc(C(F)(F)F)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is WJBGEGUKFZRCNV-CGXWXWIYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c1-13(2)31-18(28)5-7-27-12-25-20(26-27)15-9-16(21(22,23)24)11-17(10-15)30-8-6-19(29)32-14(3)4/h5-14H,1-4H3/b7-5-,8-6+.
What are the key properties of propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 453.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).