(E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

C23H30O2S — CID 59497931

IUPAC(E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2scc(CC(C)C)c2CC(C)C)cc(C)c1O
InChIInChI=1S/C23H30O2S/c1-14(2)9-19-13-26-23(20(19)10-15(3)4)21(24)8-7-18-11-16(5)22(25)17(6)12-18/h7-8,11-15,25H,9-10H2,1-6H3/b8-7+
InChIKeyROYQOOLGXBKRQV-BQYQJAHWSA-N
MW370.56 g/mol
LogP6.36
Rot. Bonds7

About (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one

(E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (PubChem CID 59497931) has the molecular formula C23H30O2S and a molecular weight of 370.56 g/mol. Its IUPAC name is (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
PubChem CID59497931
Molecular FormulaC23H30O2S
Molecular Weight370.56 g/mol
Exact Mass370.20
IUPAC Name(E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)c2scc(CC(C)C)c2CC(C)C)cc(C)c1O
InChIInChI=1S/C23H30O2S/c1-14(2)9-19-13-26-23(20(19)10-15(3)4)21(24)8-7-18-11-16(5)22(25)17(6)12-18/h7-8,11-15,25H,9-10H2,1-6H3/b8-7+
InChIKeyROYQOOLGXBKRQV-BQYQJAHWSA-N
XLogP6.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one (CID 59497931) is (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)c2scc(CC(C)C)c2CC(C)C)cc(C)c1O.
What is the InChIKey of (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
The InChIKey is ROYQOOLGXBKRQV-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H30O2S/c1-14(2)9-19-13-26-23(20(19)10-15(3)4)21(24)8-7-18-11-16(5)22(25)17(6)12-18/h7-8,11-15,25H,9-10H2,1-6H3/b8-7+.
What are the key properties of (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one?
(E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one has a molecular weight of 370.56 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 59497931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).