3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one

C21H24FNO2 — CID 71350265

IUPAC3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(C(=O)C=CNc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO2/c1-2-3-4-5-16-25-20-12-6-17(7-13-20)21(24)14-15-23-19-10-8-18(22)9-11-19/h6-15,23H,2-5,16H2,1H3
InChIKeyNAHBJDWBDRXHHD-UHFFFAOYSA-N
MW341.43 g/mol
LogP5.59
Rot. Bonds10

About 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one

3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one (PubChem CID 71350265) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
PubChem CID71350265
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one
SMILESCCCCCCOc1ccc(C(=O)C=CNc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO2/c1-2-3-4-5-16-25-20-12-6-17(7-13-20)21(24)14-15-23-19-10-8-18(22)9-11-19/h6-15,23H,2-5,16H2,1H3
InChIKeyNAHBJDWBDRXHHD-UHFFFAOYSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
(E)-1-[4-[(2S)-2-methylbutoxy]phenyl]-3-(4-propoxyanilino)prop-2-en-1-one
CID 102426316
(Z)-3-[5-nonyl-4-octoxy-2-[[(Z)-3-(4-octoxyphenyl)-3-oxoprop-1-enyl]amino]anilino]-1-(4-octoxyphenyl)prop-2-en-1-one
CID 102287184
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-[4-(3-fluoropropoxy)phenyl]-3-(4-phenoxyanilino)prop-2-en-1-one
CID 3762798
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
3-(3-ethoxyanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 3931527
(E)-1-(4-butoxyphenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 51045660
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
(E)-1-(4-fluorophenyl)-3-[4-[8-(4-prop-1-enylphenoxy)octoxy]phenyl]prop-2-en-1-one
CID 174464309

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one (CID 71350265) is 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one is CCCCCCOc1ccc(C(=O)C=CNc2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one?
The InChIKey is NAHBJDWBDRXHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-2-3-4-5-16-25-20-12-6-17(7-13-20)21(24)14-15-23-19-10-8-18(22)9-11-19/h6-15,23H,2-5,16H2,1H3.
What are the key properties of 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one?
3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one has a molecular weight of 341.43 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-1-(4-hexoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71350265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).