1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one

C22H25ClO3 — CID 160700166

About 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one

1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one (PubChem CID 160700166) has the molecular formula C22H25ClO3 and a molecular weight of 372.89 g/mol. Its IUPAC name is 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
• PubChem CID: 160700166
• Molecular Formula: C22H25ClO3
• Molecular Weight: 372.89 g/mol
• Exact Mass: 372.15
• IUPAC Name: 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
• SMILES: C=C(C)c1cc(OCC(C)=O)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C22H25ClO3/c1-13(2)18-10-17(26-12-15(5)24)11-21(23)20(18)9-16-6-7-22(25)19(8-16)14(3)4/h6-8,10-11,14,25H,1,9,12H2,2-5H3
• InChIKey: BFPBEJOWBSIANE-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.89
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one?

The IUPAC name of 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one (CID 160700166) is 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one.

What is the SMILES notation for 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one?

The canonical SMILES for 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one is C=C(C)c1cc(OCC(C)=O)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one?

The InChIKey is BFPBEJOWBSIANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO3/c1-13(2)18-10-17(26-12-15(5)24)11-21(23)20(18)9-16-6-7-22(25)19(8-16)14(3)4/h6-8,10-11,14,25H,1,9,12H2,2-5H3.

What are the key properties of 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one?

1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one has a molecular weight of 372.89 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one is sourced from PubChem (CID 160700166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).