(E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C14H10ClFO2S — CID 78835925

IUPAC(E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C14H10ClFO2S/c1-18-9-2-5-11(12(16)8-9)13(17)6-3-10-4-7-14(15)19-10/h2-8H,1H3/b6-3+
InChIKeyPAQMPHKUHCUMRK-ZZXKWVIFSA-N
MW296.75 g/mol
LogP4.45
Rot. Bonds4

About (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 78835925) has the molecular formula C14H10ClFO2S and a molecular weight of 296.75 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID78835925
Molecular FormulaC14H10ClFO2S
Molecular Weight296.75 g/mol
Exact Mass296.01
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Cl)s2)c(F)c1
InChIInChI=1S/C14H10ClFO2S/c1-18-9-2-5-11(12(16)8-9)13(17)6-3-10-4-7-14(15)19-10/h2-8H,1H3/b6-3+
InChIKeyPAQMPHKUHCUMRK-ZZXKWVIFSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chlorothiophen-2-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 2797563
(E)-1-(2-fluoro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 78787194
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189
2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
CID 2783263
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787154
(E)-3-(5-acetylthiophen-2-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 58555118
3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 4785911
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 6212271
(E)-3-(3-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78889146
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
N,N-dimethylformamide;2-fluoro-4-methoxybenzoyl chloride
CID 174542772
(E)-3-[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78900554

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 78835925) is (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(Cl)s2)c(F)c1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is PAQMPHKUHCUMRK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H10ClFO2S/c1-18-9-2-5-11(12(16)8-9)13(17)6-3-10-4-7-14(15)19-10/h2-8H,1H3/b6-3+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 296.75 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 78835925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).