benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C20H15FO2S — CID 8852180

IUPACbenzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C/c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FO2S/c21-17-10-8-15(9-11-17)13-18(19-7-4-12-24-19)20(22)23-14-16-5-2-1-3-6-16/h1-13H,14H2/b18-13+
InChIKeyGFBHCBHLEMZXSG-QGOAFFKASA-N
MW338.40 g/mol
LogP5.17
Rot. Bonds5

About benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 8852180) has the molecular formula C20H15FO2S and a molecular weight of 338.40 g/mol. Its IUPAC name is benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID8852180
Molecular FormulaC20H15FO2S
Molecular Weight338.40 g/mol
Exact Mass338.08
IUPAC Namebenzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C/c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H15FO2S/c21-17-10-8-15(9-11-17)13-18(19-7-4-12-24-19)20(22)23-14-16-5-2-1-3-6-16/h1-13H,14H2/b18-13+
InChIKeyGFBHCBHLEMZXSG-QGOAFFKASA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.17
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

(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 71953807
(E)-3-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 22685046
ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71953811
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (Z)-3-phenyl-2-thiophen-2-ylprop-2-enoate
CID 30993359
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 43031578
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 29407018
(E)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-thiophen-2-ylprop-2-enoic acid
CID 20990756
benzyl (E)-2-(2-aminophenyl)-3-phenylprop-2-enoate
CID 135022192
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 5134916
benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
CID 134392621
(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one
CID 24669731

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 8852180) is benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is O=C(OCc1ccccc1)/C(=C/c1ccc(F)cc1)c1cccs1.
What is the InChIKey of benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is GFBHCBHLEMZXSG-QGOAFFKASA-N. The full InChI is InChI=1S/C20H15FO2S/c21-17-10-8-15(9-11-17)13-18(19-7-4-12-24-19)20(22)23-14-16-5-2-1-3-6-16/h1-13H,14H2/b18-13+.
What are the key properties of benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 338.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 8852180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).