(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one

C26H21NO4 — CID 7345152

IUPAC(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C(\C(=O)c2ccc(OC)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H21NO4/c1-3-16-30-21-12-8-18(9-13-21)17-22(25(28)19-10-14-20(29-2)15-11-19)26-27-23-6-4-5-7-24(23)31-26/h3-15,17H,1,16H2,2H3/b22-17+
InChIKeyGBHQYDYILDYVFR-OQKWZONESA-N
MW411.46 g/mol
LogP5.82
Rot. Bonds8

About (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one

(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 7345152) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID7345152
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C(\C(=O)c2ccc(OC)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C26H21NO4/c1-3-16-30-21-12-8-18(9-13-21)17-22(25(28)19-10-14-20(29-2)15-11-19)26-27-23-6-4-5-7-24(23)31-26/h3-15,17H,1,16H2,2H3/b22-17+
InChIKeyGBHQYDYILDYVFR-OQKWZONESA-N
XLogP5.82
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
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 (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 7345152) is (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(/C=C(\C(=O)c2ccc(OC)cc2)c2nc3ccccc3o2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is GBHQYDYILDYVFR-OQKWZONESA-N. The full InChI is InChI=1S/C26H21NO4/c1-3-16-30-21-12-8-18(9-13-21)17-22(25(28)19-10-14-20(29-2)15-11-19)26-27-23-6-4-5-7-24(23)31-26/h3-15,17H,1,16H2,2H3/b22-17+.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 411.46 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7345152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).