2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde

C17H13FO2 — CID 154719442

IUPAC2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde
SMILESO=CCc1ccccc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H13FO2/c18-16-8-5-15(6-9-16)17(20)10-7-13-3-1-2-4-14(13)11-12-19/h1-10,12H,11H2/b10-7+
InChIKeySLFFULHBVIEFBR-JXMROGBWSA-N
MW268.29 g/mol
LogP3.46
Rot. Bonds5

About 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde

2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde (PubChem CID 154719442) has the molecular formula C17H13FO2 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde
PubChem CID154719442
Molecular FormulaC17H13FO2
Molecular Weight268.29 g/mol
Exact Mass268.09
IUPAC Name2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde
SMILESO=CCc1ccccc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H13FO2/c18-16-8-5-15(6-9-16)17(20)10-7-13-3-1-2-4-14(13)11-12-19/h1-10,12H,11H2/b10-7+
InChIKeySLFFULHBVIEFBR-JXMROGBWSA-N
XLogP3.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,3-diaminoprop-2-enyl)phenyl]-1-phenylprop-2-en-1-one
CID 67928633
(E)-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 39369360
3-[2-(aminomethyl)phenyl]-1-phenylprop-2-en-1-one
CID 174792715
3-[2-(2-methylbut-2-enyl)phenyl]-1-phenylprop-2-en-1-one
CID 174912534
1-(4-fluorophenyl)-3-[4-hydroxy-2-(3-hydroxypropyl)phenyl]prop-2-en-1-one
CID 141048426
(E)-3-acridin-4-yl-1-(4-fluorophenyl)prop-2-en-1-one
CID 163359111
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
CID 175965483
(E)-3-(2-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 7945580

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde?
The IUPAC name of 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde (CID 154719442) is 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde?
The canonical SMILES for 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde is O=CCc1ccccc1/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde?
The InChIKey is SLFFULHBVIEFBR-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13FO2/c18-16-8-5-15(6-9-16)17(20)10-7-13-3-1-2-4-14(13)11-12-19/h1-10,12H,11H2/b10-7+.
What are the key properties of 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde?
2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde has a molecular weight of 268.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde is sourced from PubChem (CID 154719442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).