(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine

C22H19F3N2O5 — CID 158609991

IUPAC(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1noc2cc(C(F)(F)F)ccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H15F3N2O.C4H4O4/c1-2-5-15(22)12-6-3-4-7-13(12)17-14-9-8-11(18(19,20)21)10-16(14)24-23-17;5-3(6)1-2-4(7)8/h2-4,6-10,15H,1,5,22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHWSCZDFDKWWZMD-WLHGVMLRSA-N
MW448.40 g/mol
LogP4.80
Rot. Bonds6

About (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine

(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine (PubChem CID 158609991) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
PubChem CID158609991
Molecular FormulaC22H19F3N2O5
Molecular Weight448.40 g/mol
Exact Mass448.12
IUPAC Name(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1-c1noc2cc(C(F)(F)F)ccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H15F3N2O.C4H4O4/c1-2-5-15(22)12-6-3-4-7-13(12)17-14-9-8-11(18(19,20)21)10-16(14)24-23-17;5-3(6)1-2-4(7)8/h2-4,6-10,15H,1,5,22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHWSCZDFDKWWZMD-WLHGVMLRSA-N
XLogP4.80
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine (CID 158609991) is (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine is C=CCC(N)c1ccccc1-c1noc2cc(C(F)(F)F)ccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine?
The InChIKey is HWSCZDFDKWWZMD-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H15F3N2O.C4H4O4/c1-2-5-15(22)12-6-3-4-7-13(12)17-14-9-8-11(18(19,20)21)10-16(14)24-23-17;5-3(6)1-2-4(7)8/h2-4,6-10,15H,1,5,22H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine?
(E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine has a molecular weight of 448.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]but-3-en-1-amine is sourced from PubChem (CID 158609991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).