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

C17H15FO2 — CID 11701747

IUPAC(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one
SMILESCOc1ccc(/C=C(/F)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H15FO2/c1-20-15-9-7-14(8-10-15)11-16(18)17(19)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b16-11+
InChIKeyFEGXJDHXFNRQQZ-LFIBNONCSA-N
MW270.30 g/mol
LogP3.82
Rot. Bonds5

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

(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one (PubChem CID 11701747) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one
PubChem CID11701747
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one
SMILESCOc1ccc(/C=C(/F)C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H15FO2/c1-20-15-9-7-14(8-10-15)11-16(18)17(19)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b16-11+
InChIKeyFEGXJDHXFNRQQZ-LFIBNONCSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enyl]phenol
CID 46867451
methyl (E)-2-benzyl-3-(4-methoxyphenyl)prop-2-enedithioate
CID 11012485
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931
(Z)-3-(4-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 2290505
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enal
CID 10965119
N-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-2-phenylacetamide
CID 6001372
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282

Frequently Asked Questions

What is the IUPAC name of (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one?
The IUPAC name of (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one (CID 11701747) is (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one.
What is the SMILES notation for (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one?
The canonical SMILES for (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one is COc1ccc(/C=C(/F)C(=O)Cc2ccccc2)cc1.
What is the InChIKey of (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one?
The InChIKey is FEGXJDHXFNRQQZ-LFIBNONCSA-N. The full InChI is InChI=1S/C17H15FO2/c1-20-15-9-7-14(8-10-15)11-16(18)17(19)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3/b16-11+.
What are the key properties of (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one?
(E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one has a molecular weight of 270.30 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-fluoro-4-(4-methoxyphenyl)-1-phenylbut-3-en-2-one is sourced from PubChem (CID 11701747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).