(E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C28H23NO3 — CID 86271184

IUPAC(E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnco2)cc1)c1ccccc1
InChIInChI=1S/C28H23NO3/c1-2-25(21-6-4-3-5-7-21)28(23-11-8-20(9-12-23)10-17-27(30)31)24-15-13-22(14-16-24)26-18-29-19-32-26/h3-19H,2H2,1H3,(H,30,31)/b17-10+,28-25+
InChIKeyCFHYBLZZANICEX-CCUDOUGISA-N
MW421.50 g/mol
LogP6.81
Rot. Bonds7

About (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 86271184) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID86271184
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name(E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnco2)cc1)c1ccccc1
InChIInChI=1S/C28H23NO3/c1-2-25(21-6-4-3-5-7-21)28(23-11-8-20(9-12-23)10-17-27(30)31)24-15-13-22(14-16-24)26-18-29-19-32-26/h3-19H,2H2,1H3,(H,30,31)/b17-10+,28-25+
InChIKeyCFHYBLZZANICEX-CCUDOUGISA-N
XLogP6.81
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 86271184) is (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnco2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is CFHYBLZZANICEX-CCUDOUGISA-N. The full InChI is InChI=1S/C28H23NO3/c1-2-25(21-6-4-3-5-7-21)28(23-11-8-20(9-12-23)10-17-27(30)31)24-15-13-22(14-16-24)26-18-29-19-32-26/h3-19H,2H2,1H3,(H,30,31)/b17-10+,28-25+.
What are the key properties of (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 421.50 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-[4-(1,3-oxazol-5-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 86271184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).