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

C21H20N2O5 — CID 158840978

IUPAC1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
SMILESC=CCC(N)c1ccccc1-c1nc2ccccc2o1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H16N2O.C4H4O4/c1-2-7-14(18)12-8-3-4-9-13(12)17-19-15-10-5-6-11-16(15)20-17;5-3(6)1-2-4(7)8/h2-6,8-11,14H,1,7,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIYFWYKUDKWQIJL-WLHGVMLRSA-N
MW380.40 g/mol
LogP3.78
Rot. Bonds6

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

1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid (PubChem CID 158840978) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
PubChem CID158840978
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid
SMILESC=CCC(N)c1ccccc1-c1nc2ccccc2o1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H16N2O.C4H4O4/c1-2-7-14(18)12-8-3-4-9-13(12)17-19-15-10-5-6-11-16(15)20-17;5-3(6)1-2-4(7)8/h2-6,8-11,14H,1,7,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIYFWYKUDKWQIJL-WLHGVMLRSA-N
XLogP3.78
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.78
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 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid (CID 158840978) is 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid is C=CCC(N)c1ccccc1-c1nc2ccccc2o1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
The InChIKey is IYFWYKUDKWQIJL-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H16N2O.C4H4O4/c1-2-7-14(18)12-8-3-4-9-13(12)17-19-15-10-5-6-11-16(15)20-17;5-3(6)1-2-4(7)8/h2-6,8-11,14H,1,7,18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid?
1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid has a molecular weight of 380.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-yl)phenyl]but-3-en-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 158840978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).