5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one

C29H30F2O2 — CID 167681291

IUPAC5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
SMILESCC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccc(F)c3F)c2C)c1
InChIInChI=1S/C29H30F2O2/c1-19-11-12-22(15-16-29(4,18-32)21(3)33)17-24(19)14-13-23-7-5-8-25(20(23)2)26-9-6-10-27(30)28(26)31/h5-14,17,32H,15-16,18H2,1-4H3/b14-13+
InChIKeyUWNAWYPPIKMZMK-BUHFOSPRSA-N
MW448.55 g/mol
LogP6.94
Rot. Bonds8

About 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one

5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one (PubChem CID 167681291) has the molecular formula C29H30F2O2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
PubChem CID167681291
Molecular FormulaC29H30F2O2
Molecular Weight448.55 g/mol
Exact Mass448.22
IUPAC Name5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one
SMILESCC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccc(F)c3F)c2C)c1
InChIInChI=1S/C29H30F2O2/c1-19-11-12-22(15-16-29(4,18-32)21(3)33)17-24(19)14-13-23-7-5-8-25(20(23)2)26-9-6-10-27(30)28(26)31/h5-14,17,32H,15-16,18H2,1-4H3/b14-13+
InChIKeyUWNAWYPPIKMZMK-BUHFOSPRSA-N
XLogP6.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?
The IUPAC name of 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one (CID 167681291) is 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one.
What is the SMILES notation for 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?
The canonical SMILES for 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one is CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccc(F)c3F)c2C)c1.
What is the InChIKey of 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?
The InChIKey is UWNAWYPPIKMZMK-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H30F2O2/c1-19-11-12-22(15-16-29(4,18-32)21(3)33)17-24(19)14-13-23-7-5-8-25(20(23)2)26-9-6-10-27(30)28(26)31/h5-14,17,32H,15-16,18H2,1-4H3/b14-13+.
What are the key properties of 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one?
5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one has a molecular weight of 448.55 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-2-[3-(2,3-difluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one is sourced from PubChem (CID 167681291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).