(E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one

C17H14F2O2 — CID 162354705

IUPAC(E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one
SMILESCOc1ccc(/C=C/C(F)(F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14F2O2/c1-21-15-9-7-13(8-10-15)11-12-17(18,19)16(20)14-5-3-2-4-6-14/h2-12H,1H3/b12-11+
InChIKeyOVVJULDKHKNKTD-VAWYXSNFSA-N
MW288.29 g/mol
LogP4.23
Rot. Bonds5

About (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one

(E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one (PubChem CID 162354705) has the molecular formula C17H14F2O2 and a molecular weight of 288.29 g/mol. Its IUPAC name is (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one
PubChem CID162354705
Molecular FormulaC17H14F2O2
Molecular Weight288.29 g/mol
Exact Mass288.10
IUPAC Name(E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one
SMILESCOc1ccc(/C=C/C(F)(F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C17H14F2O2/c1-21-15-9-7-13(8-10-15)11-12-17(18,19)16(20)14-5-3-2-4-6-14/h2-12H,1H3/b12-11+
InChIKeyOVVJULDKHKNKTD-VAWYXSNFSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one?
The IUPAC name of (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one (CID 162354705) is (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one.
What is the SMILES notation for (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one?
The canonical SMILES for (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one is COc1ccc(/C=C/C(F)(F)C(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one?
The InChIKey is OVVJULDKHKNKTD-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H14F2O2/c1-21-15-9-7-13(8-10-15)11-12-17(18,19)16(20)14-5-3-2-4-6-14/h2-12H,1H3/b12-11+.
What are the key properties of (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one?
(E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one has a molecular weight of 288.29 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-difluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-1-one is sourced from PubChem (CID 162354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).