(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one

C24H24OS — CID 19563052

IUPAC(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C24H24OS/c1-24(2,3)20-12-9-18(10-13-20)11-15-22(25)23-16-14-21(26-23)17-19-7-5-4-6-8-19/h4-16H,17H2,1-3H3/b15-11+
InChIKeyOBSPTKFYTTXNME-RVDMUPIBSA-N
MW360.52 g/mol
LogP6.53
Rot. Bonds5

About (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one

(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one (PubChem CID 19563052) has the molecular formula C24H24OS and a molecular weight of 360.52 g/mol. Its IUPAC name is (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
PubChem CID19563052
Molecular FormulaC24H24OS
Molecular Weight360.52 g/mol
Exact Mass360.15
IUPAC Name(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)cc1
InChIInChI=1S/C24H24OS/c1-24(2,3)20-12-9-18(10-13-20)11-15-22(25)23-16-14-21(26-23)17-19-7-5-4-6-8-19/h4-16H,17H2,1-3H3/b15-11+
InChIKeyOBSPTKFYTTXNME-RVDMUPIBSA-N
XLogP6.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one (CID 19563052) is (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one is CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(Cc3ccccc3)s2)cc1.
What is the InChIKey of (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
The InChIKey is OBSPTKFYTTXNME-RVDMUPIBSA-N. The full InChI is InChI=1S/C24H24OS/c1-24(2,3)20-12-9-18(10-13-20)11-15-22(25)23-16-14-21(26-23)17-19-7-5-4-6-8-19/h4-16H,17H2,1-3H3/b15-11+.
What are the key properties of (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one?
(E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one has a molecular weight of 360.52 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzylthiophen-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19563052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).