(E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid

C18H19FO2S — CID 70400940

IUPAC(E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1ccc(CCCc2ccc(F)cc2)s1
InChIInChI=1S/C18H19FO2S/c19-15-10-8-14(9-11-15)4-3-6-17-13-12-16(22-17)5-1-2-7-18(20)21/h2,7-13H,1,3-6H2,(H,20,21)/b7-2+
InChIKeyBCKHVOQUZCYLAR-FARCUNLSSA-N
MW318.41 g/mol
LogP4.64
Rot. Bonds8

About (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid

(E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid (PubChem CID 70400940) has the molecular formula C18H19FO2S and a molecular weight of 318.41 g/mol. Its IUPAC name is (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid
PubChem CID70400940
Molecular FormulaC18H19FO2S
Molecular Weight318.41 g/mol
Exact Mass318.11
IUPAC Name(E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1ccc(CCCc2ccc(F)cc2)s1
InChIInChI=1S/C18H19FO2S/c19-15-10-8-14(9-11-15)4-3-6-17-13-12-16(22-17)5-1-2-7-18(20)21/h2,7-13H,1,3-6H2,(H,20,21)/b7-2+
InChIKeyBCKHVOQUZCYLAR-FARCUNLSSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid?
The IUPAC name of (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid (CID 70400940) is (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid?
The canonical SMILES for (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid is O=C(O)/C=C/CCc1ccc(CCCc2ccc(F)cc2)s1.
What is the InChIKey of (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid?
The InChIKey is BCKHVOQUZCYLAR-FARCUNLSSA-N. The full InChI is InChI=1S/C18H19FO2S/c19-15-10-8-14(9-11-15)4-3-6-17-13-12-16(22-17)5-1-2-7-18(20)21/h2,7-13H,1,3-6H2,(H,20,21)/b7-2+.
What are the key properties of (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid?
(E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid has a molecular weight of 318.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[5-[3-(4-fluorophenyl)propyl]thiophen-2-yl]pent-2-enoic acid is sourced from PubChem (CID 70400940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).