[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate

C22H17FO5S — CID 2917544

IUPAC[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)cc2C(=O)C=Cc2cccs2)cc1OC
InChIInChI=1S/C22H17FO5S/c1-26-20-9-5-14(12-21(20)27-2)22(25)28-19-10-6-15(23)13-17(19)18(24)8-7-16-4-3-11-29-16/h3-13H,1-2H3
InChIKeyAMIJWHBSNVOJKD-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.02
Rot. Bonds7

About [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate

[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate (PubChem CID 2917544) has the molecular formula C22H17FO5S and a molecular weight of 412.44 g/mol. Its IUPAC name is [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate
PubChem CID2917544
Molecular FormulaC22H17FO5S
Molecular Weight412.44 g/mol
Exact Mass412.08
IUPAC Name[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(F)cc2C(=O)C=Cc2cccs2)cc1OC
InChIInChI=1S/C22H17FO5S/c1-26-20-9-5-14(12-21(20)27-2)22(25)28-19-10-6-15(23)13-17(19)18(24)8-7-16-4-3-11-29-16/h3-13H,1-2H3
InChIKeyAMIJWHBSNVOJKD-UHFFFAOYSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate (CID 2917544) is [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)C=Cc2cccs2)cc1OC.
What is the InChIKey of [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate?
The InChIKey is AMIJWHBSNVOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5S/c1-26-20-9-5-14(12-21(20)27-2)22(25)28-19-10-6-15(23)13-17(19)18(24)8-7-16-4-3-11-29-16/h3-13H,1-2H3.
What are the key properties of [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate?
[4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate has a molecular weight of 412.44 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2917544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).