2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)

C39H40O8 — CID 175840698

About 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)

2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid) (PubChem CID 175840698) has the molecular formula C39H40O8 and a molecular weight of 636.74 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid).

Molecular Properties

• Compound Name: 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)
• PubChem CID: 175840698
• Molecular Formula: C39H40O8
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.27
• IUPAC Name: 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)
• SMILES: CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1.O=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1
• InChI: InChI=1S/C21H24O4.2C9H8O2/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25;2*10-9(11)7-6-8-4-2-1-3-5-8/h5-12,24-25H,13H2,1-4H3;2*1-7H,(H,10,11)
• InChIKey: KTWOCFNJBNSKDI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)?

The IUPAC name of 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid) (CID 175840698) is 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid).

What is the SMILES notation for 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)?

The canonical SMILES for 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid) is CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1.O=C(O)C=Cc1ccccc1.O=C(O)C=Cc1ccccc1.

What is the InChIKey of 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)?

The InChIKey is KTWOCFNJBNSKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4.2C9H8O2/c1-20(2,24)18(22)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(23)21(3,4)25;2*10-9(11)7-6-8-4-2-1-3-5-8/h5-12,24-25H,13H2,1-4H3;2*1-7H,(H,10,11).

What are the key properties of 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid)?

2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid) has a molecular weight of 636.74 g/mol, XLogP of 6.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one;bis(3-phenylprop-2-enoic acid) is sourced from PubChem (CID 175840698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).