3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate

C37H48O4 — CID 145006977

About 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate

3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 145006977) has the molecular formula C37H48O4 and a molecular weight of 556.79 g/mol. Its IUPAC name is 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
• PubChem CID: 145006977
• Molecular Formula: C37H48O4
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.36
• IUPAC Name: 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCc1ccc(CCc2ccc(-c3ccc(CCCCC(CO)CO)cc3CC)c(C)c2)cc1
• InChI: InChI=1S/C37H48O4/c1-5-34-24-31(9-6-7-10-33(25-38)26-39)19-21-36(34)35-20-18-32(23-28(35)4)17-16-30-14-12-29(13-15-30)11-8-22-41-37(40)27(2)3/h12-15,18-21,23-24,33,38-39H,2,5-11,16-17,22,25-26H2,1,3-4H3
• InChIKey: BUPYWQODHZNAIS-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate (CID 145006977) is 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(CCc2ccc(-c3ccc(CCCCC(CO)CO)cc3CC)c(C)c2)cc1.

What is the InChIKey of 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?

The InChIKey is BUPYWQODHZNAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O4/c1-5-34-24-31(9-6-7-10-33(25-38)26-39)19-21-36(34)35-20-18-32(23-28(35)4)17-16-30-14-12-29(13-15-30)11-8-22-41-37(40)27(2)3/h12-15,18-21,23-24,33,38-39H,2,5-11,16-17,22,25-26H2,1,3-4H3.

What are the key properties of 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate?

3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 556.79 g/mol, XLogP of 7.38, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[2-ethyl-4-[6-hydroxy-5-(hydroxymethyl)hexyl]phenyl]-3-methylphenyl]ethyl]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 145006977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).