1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C22H22O4 — CID 141105091

About 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 141105091) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 141105091
• Molecular Formula: C22H22O4
• Molecular Weight: 350.41 g/mol
• Exact Mass: 350.15
• IUPAC Name: 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: C=C(C)C=Cc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1OC
• InChI: InChI=1S/C22H22O4/c1-15(2)5-11-19-21(25-3)14-12-18(22(19)26-4)20(24)13-8-16-6-9-17(23)10-7-16/h5-14,23H,1H2,2-4H3
• InChIKey: YCBRLZYWYPEFOA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.41
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 141105091) is 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is C=C(C)C=Cc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1OC.

What is the InChIKey of 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is YCBRLZYWYPEFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-15(2)5-11-19-21(25-3)14-12-18(22(19)26-4)20(24)13-8-16-6-9-17(23)10-7-16/h5-14,23H,1H2,2-4H3.

What are the key properties of 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 350.41 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 141105091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).