1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one

C18H18FNO — CID 3564341

IUPAC1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C18H18FNO/c1-3-14-4-6-15(7-5-14)18(21)10-11-20-16-8-9-17(19)13(2)12-16/h4-12,20H,3H2,1-2H3
InChIKeyKAHOFXZPEOSCJS-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.51
Rot. Bonds5

About 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one

1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one (PubChem CID 3564341) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
PubChem CID3564341
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C18H18FNO/c1-3-14-4-6-15(7-5-14)18(21)10-11-20-16-8-9-17(19)13(2)12-16/h4-12,20H,3H2,1-2H3
InChIKeyKAHOFXZPEOSCJS-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
3-(3,4-difluoroanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 171146601
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587
(E)-3-(3,4-difluoroanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858600
3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 4012700
(Z)-3-(2,4-dichloroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 18528061
1-(4-ethylphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
CID 4654270
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
ethyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 781815
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one?
The IUPAC name of 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one (CID 3564341) is 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one is CCc1ccc(C(=O)C=CNc2ccc(F)c(C)c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one?
The InChIKey is KAHOFXZPEOSCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-3-14-4-6-15(7-5-14)18(21)10-11-20-16-8-9-17(19)13(2)12-16/h4-12,20H,3H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one?
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one has a molecular weight of 283.35 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one is sourced from PubChem (CID 3564341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).