3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

C36H54O7 — CID 70018318

About 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (PubChem CID 70018318) has the molecular formula C36H54O7 and a molecular weight of 598.82 g/mol. Its IUPAC name is 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
• PubChem CID: 70018318
• Molecular Formula: C36H54O7
• Molecular Weight: 598.82 g/mol
• Exact Mass: 598.39
• IUPAC Name: 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
• SMILES: COc1cc(OC(C)(C)C)cc(C=CC(=O)c2c(OC(C)(C)C)ccc(OC(C)(C)C)c2OC(C)(C)C)c1OC(C)(C)C
• InChI: InChI=1S/C36H54O7/c1-32(2,3)39-24-21-23(30(28(22-24)38-16)42-35(10,11)12)17-18-25(37)29-26(40-33(4,5)6)19-20-27(41-34(7,8)9)31(29)43-36(13,14)15/h17-22H,1-16H3
• InChIKey: XHWQSWXLTFEQCG-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.82
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The IUPAC name of 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (CID 70018318) is 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The canonical SMILES for 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is COc1cc(OC(C)(C)C)cc(C=CC(=O)c2c(OC(C)(C)C)ccc(OC(C)(C)C)c2OC(C)(C)C)c1OC(C)(C)C.

What is the InChIKey of 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

The InChIKey is XHWQSWXLTFEQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O7/c1-32(2,3)39-24-21-23(30(28(22-24)38-16)42-35(10,11)12)17-18-25(37)29-26(40-33(4,5)6)19-20-27(41-34(7,8)9)31(29)43-36(13,14)15/h17-22H,1-16H3.

What are the key properties of 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?

3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one has a molecular weight of 598.82 g/mol, XLogP of 9.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-2,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-[2,3,6-tris[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 70018318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).