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

C21H18O2S — CID 23432051

IUPAC[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(C)s3)cc2)cc1
InChIInChI=1S/C21H18O2S/c1-3-4-21(22)23-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20-14-5-15(2)24-20/h3-14H,1-2H3/b4-3+
InChIKeyDMHACQPOAHVQKT-ONEGZZNKSA-N
MW334.44 g/mol
LogP5.87
Rot. Bonds4

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

[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate (PubChem CID 23432051) has the molecular formula C21H18O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
PubChem CID23432051
Molecular FormulaC21H18O2S
Molecular Weight334.44 g/mol
Exact Mass334.10
IUPAC Name[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(C)s3)cc2)cc1
InChIInChI=1S/C21H18O2S/c1-3-4-21(22)23-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20-14-5-15(2)24-20/h3-14H,1-2H3/b4-3+
InChIKeyDMHACQPOAHVQKT-ONEGZZNKSA-N
XLogP5.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.87
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-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate (CID 23432051) is [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(C)s3)cc2)cc1.
What is the InChIKey of [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The InChIKey is DMHACQPOAHVQKT-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H18O2S/c1-3-4-21(22)23-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20-14-5-15(2)24-20/h3-14H,1-2H3/b4-3+.
What are the key properties of [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
[4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate has a molecular weight of 334.44 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-methylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 23432051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).