(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one

C16H13F2NO2 — CID 2179083

IUPAC(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2NO2/c1-21-13-4-2-3-11(9-13)16(20)7-8-19-15-6-5-12(17)10-14(15)18/h2-10,19H,1H3/b8-7+
InChIKeyIGPHQJKOIRBAFU-BQYQJAHWSA-N
MW289.28 g/mol
LogP3.78
Rot. Bonds5

About (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 2179083) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID2179083
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H13F2NO2/c1-21-13-4-2-3-11(9-13)16(20)7-8-19-15-6-5-12(17)10-14(15)18/h2-10,19H,1H3/b8-7+
InChIKeyIGPHQJKOIRBAFU-BQYQJAHWSA-N
XLogP3.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 5253519
(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
(E)-3-(2,4-difluoroanilino)-1-naphthalen-1-ylprop-2-en-1-one
CID 126187125
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
CID 154199857
(E)-1-(2,5-dimethoxyphenyl)-3-(4-fluoro-2-methylanilino)prop-2-en-1-one
CID 46858448
(E)-1-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-en-1-one
CID 126066588
4-chloro-N'-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]benzohydrazide
CID 6033190
(Z)-3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
CID 134378486

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 2179083) is (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/Nc2ccc(F)cc2F)c1.
What is the InChIKey of (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is IGPHQJKOIRBAFU-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13F2NO2/c1-21-13-4-2-3-11(9-13)16(20)7-8-19-15-6-5-12(17)10-14(15)18/h2-10,19H,1H3/b8-7+.
What are the key properties of (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 289.28 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2179083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).