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

C19H22O2S — CID 66636845

IUPAC3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2ccc(CC(C)C)s2)cc(C)c1O
InChIInChI=1S/C19H22O2S/c1-12(2)9-16-6-8-18(22-16)17(20)7-5-15-10-13(3)19(21)14(4)11-15/h5-8,10-12,21H,9H2,1-4H3
InChIKeyQCNVYYXKYHGEIQ-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.17
Rot. Bonds5

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

3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 66636845) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID66636845
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one
SMILESCc1cc(C=CC(=O)c2ccc(CC(C)C)s2)cc(C)c1O
InChIInChI=1S/C19H22O2S/c1-12(2)9-16-6-8-18(22-16)17(20)7-5-15-10-13(3)19(21)14(4)11-15/h5-8,10-12,21H,9H2,1-4H3
InChIKeyQCNVYYXKYHGEIQ-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.17
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 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one (CID 66636845) is 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one is Cc1cc(C=CC(=O)c2ccc(CC(C)C)s2)cc(C)c1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is QCNVYYXKYHGEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-12(2)9-16-6-8-18(22-16)17(20)7-5-15-10-13(3)19(21)14(4)11-15/h5-8,10-12,21H,9H2,1-4H3.
What are the key properties of 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one?
3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 314.45 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethylphenyl)-1-[5-(2-methylpropyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 66636845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).