1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one

C27H30O4 — CID 157389999

About 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one

1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one (PubChem CID 157389999) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one.

Molecular Properties

• Compound Name: 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
• PubChem CID: 157389999
• Molecular Formula: C27H30O4
• Molecular Weight: 418.53 g/mol
• Exact Mass: 418.21
• IUPAC Name: 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
• SMILES: Cc1cc(OCC(=O)Cc2cccc(O)c2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
• InChI: InChI=1S/C27H30O4/c1-17(2)25-14-21(8-9-27(25)30)15-26-18(3)10-24(11-19(26)4)31-16-23(29)13-20-6-5-7-22(28)12-20/h5-12,14,17,28,30H,13,15-16H2,1-4H3
• InChIKey: BLWVOAOMCXOVLY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?

The IUPAC name of 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one (CID 157389999) is 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one.

What is the SMILES notation for 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?

The canonical SMILES for 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one is Cc1cc(OCC(=O)Cc2cccc(O)c2)cc(C)c1Cc1ccc(O)c(C(C)C)c1.

What is the InChIKey of 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?

The InChIKey is BLWVOAOMCXOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4/c1-17(2)25-14-21(8-9-27(25)30)15-26-18(3)10-24(11-19(26)4)31-16-23(29)13-20-6-5-7-22(28)12-20/h5-12,14,17,28,30H,13,15-16H2,1-4H3.

What are the key properties of 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one?

1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one has a molecular weight of 418.53 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxyphenyl)-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one is sourced from PubChem (CID 157389999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).