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

C26H21NO3 — CID 66800384

IUPAC(E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2ocnc2c1)c1ccccc1
InChIInChI=1S/C26H21NO3/c1-2-22(19-6-4-3-5-7-19)26(21-13-14-24-23(16-21)27-17-30-24)20-11-8-18(9-12-20)10-15-25(28)29/h3-17H,2H2,1H3,(H,28,29)/b15-10+,26-22+
InChIKeyGMMODIGHTIZVTI-YJFMDEFYSA-N
MW395.46 g/mol
LogP6.29
Rot. Bonds6

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

(E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66800384) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66800384
Molecular FormulaC26H21NO3
Molecular Weight395.46 g/mol
Exact Mass395.15
IUPAC Name(E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2ocnc2c1)c1ccccc1
InChIInChI=1S/C26H21NO3/c1-2-22(19-6-4-3-5-7-19)26(21-13-14-24-23(16-21)27-17-30-24)20-11-8-18(9-12-20)10-15-25(28)29/h3-17H,2H2,1H3,(H,28,29)/b15-10+,26-22+
InChIKeyGMMODIGHTIZVTI-YJFMDEFYSA-N
XLogP6.29
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 56.29
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'}

Analyze (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 66800384) is (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2ocnc2c1)c1ccccc1.
What is the InChIKey of (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is GMMODIGHTIZVTI-YJFMDEFYSA-N. The full InChI is InChI=1S/C26H21NO3/c1-2-22(19-6-4-3-5-7-19)26(21-13-14-24-23(16-21)27-17-30-24)20-11-8-18(9-12-20)10-15-25(28)29/h3-17H,2H2,1H3,(H,28,29)/b15-10+,26-22+.
What are the key properties of (E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 395.46 g/mol, XLogP of 6.29, 6 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-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66800384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).