(E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one

C21H16OS — CID 56946815

IUPAC(E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H16OS/c22-21(15-14-20-7-4-16-23-20)19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-16H/b9-8+,15-14+
InChIKeyOTSXLJVTUNRVSQ-IDRAWEHWSA-N
MW316.43 g/mol
LogP5.81
Rot. Bonds5

About (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 56946815) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID56946815
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name(E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C21H16OS/c22-21(15-14-20-7-4-16-23-20)19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-16H/b9-8+,15-14+
InChIKeyOTSXLJVTUNRVSQ-IDRAWEHWSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 89805
CID 89805
CID 14316
CID 14316
CID 4962481
CID 4962481
CID 2305465
CID 2305465
CID 67262
CID 67262
CID 19891
CID 19891
CID 177053
CID 177053
CID 5702653
CID 5702653
CID 83418
CID 83418
CID 10755924
CID 10755924
CID 85338
CID 85338
CID 5377660
CID 5377660

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one (CID 56946815) is (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is OTSXLJVTUNRVSQ-IDRAWEHWSA-N. The full InChI is InChI=1S/C21H16OS/c22-21(15-14-20-7-4-16-23-20)19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-16H/b9-8+,15-14+.
What are the key properties of (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 316.43 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-2-phenylethenyl]phenyl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 56946815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).