[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

C24H16O3S — CID 6164192

IUPAC[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESO=C(/C=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H16O3S/c25-22(20-11-10-18-4-1-2-5-19(18)16-20)14-9-17-7-12-21(13-8-17)27-24(26)23-6-3-15-28-23/h1-16H/b14-9+
InChIKeyQIZHVBFYHMWNDK-NTEUORMPSA-N
MW384.46 g/mol
LogP6.02
Rot. Bonds5

About [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate

[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (PubChem CID 6164192) has the molecular formula C24H16O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
PubChem CID6164192
Molecular FormulaC24H16O3S
Molecular Weight384.46 g/mol
Exact Mass384.08
IUPAC Name[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
SMILESO=C(/C=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C24H16O3S/c25-22(20-11-10-18-4-1-2-5-19(18)16-20)14-9-17-7-12-21(13-8-17)27-24(26)23-6-3-15-28-23/h1-16H/b14-9+
InChIKeyQIZHVBFYHMWNDK-NTEUORMPSA-N
XLogP6.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate (CID 6164192) is [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is O=C(/C=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
The InChIKey is QIZHVBFYHMWNDK-NTEUORMPSA-N. The full InChI is InChI=1S/C24H16O3S/c25-22(20-11-10-18-4-1-2-5-19(18)16-20)14-9-17-7-12-21(13-8-17)27-24(26)23-6-3-15-28-23/h1-16H/b14-9+.
What are the key properties of [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate?
[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 6164192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).