[4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate

C22H20O2S — CID 23432095

IUPAC[4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CC)s3)cc2)cc1
InChIInChI=1S/C22H20O2S/c1-3-5-22(23)24-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21-15-14-20(4-2)25-21/h3,5-15H,4H2,1-2H3/b5-3+
InChIKeyMLEXWNZCTNORRD-HWKANZROSA-N
MW348.47 g/mol
LogP6.13
Rot. Bonds5

About [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate

[4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate (PubChem CID 23432095) has the molecular formula C22H20O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
PubChem CID23432095
Molecular FormulaC22H20O2S
Molecular Weight348.47 g/mol
Exact Mass348.12
IUPAC Name[4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CC)s3)cc2)cc1
InChIInChI=1S/C22H20O2S/c1-3-5-22(23)24-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21-15-14-20(4-2)25-21/h3,5-15H,4H2,1-2H3/b5-3+
InChIKeyMLEXWNZCTNORRD-HWKANZROSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate (CID 23432095) is [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CC)s3)cc2)cc1.
What is the InChIKey of [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The InChIKey is MLEXWNZCTNORRD-HWKANZROSA-N. The full InChI is InChI=1S/C22H20O2S/c1-3-5-22(23)24-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21-15-14-20(4-2)25-21/h3,5-15H,4H2,1-2H3/b5-3+.
What are the key properties of [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
[4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate has a molecular weight of 348.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-ethylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 23432095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).