1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

C27H34O6 — CID 68829539

About 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one (PubChem CID 68829539) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
• PubChem CID: 68829539
• Molecular Formula: C27H34O6
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.24
• IUPAC Name: 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
• SMILES: COCc1cc(COC)c(C(=O)C=Cc2ccc(COC)c(OCC=C(C)C)c2)c(OC)c1
• InChI: InChI=1S/C27H34O6/c1-19(2)11-12-33-25-14-20(7-9-22(25)17-30-4)8-10-24(28)27-23(18-31-5)13-21(16-29-3)15-26(27)32-6/h7-11,13-15H,12,16-18H2,1-6H3
• InChIKey: OUKVINJJNGAHAH-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one (CID 68829539) is 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one is COCc1cc(COC)c(C(=O)C=Cc2ccc(COC)c(OCC=C(C)C)c2)c(OC)c1.

What is the InChIKey of 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?

The InChIKey is OUKVINJJNGAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O6/c1-19(2)11-12-33-25-14-20(7-9-22(25)17-30-4)8-10-24(28)27-23(18-31-5)13-21(16-29-3)15-26(27)32-6/h7-11,13-15H,12,16-18H2,1-6H3.

What are the key properties of 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?

1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one has a molecular weight of 454.56 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-4,6-bis(methoxymethyl)phenyl]-3-[4-(methoxymethyl)-3-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68829539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).