(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one

C27H28O5 — CID 19566750

About (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19566750) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19566750
• Molecular Formula: C27H28O5
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.19
• IUPAC Name: (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(C(C)C)cc3)c2)ccc1O
• InChI: InChI=1S/C27H28O5/c1-18(2)20-7-10-23(11-8-20)32-17-22-15-19(6-14-26(22)30-3)5-12-24(28)21-9-13-25(29)27(16-21)31-4/h5-16,18,29H,17H2,1-4H3/b12-5+
• InChIKey: XJYAHXYKRVZVNC-LFYBBSHMSA-N
• XLogP: 6.01
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19566750) is (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(C(C)C)cc3)c2)ccc1O.

What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is XJYAHXYKRVZVNC-LFYBBSHMSA-N. The full InChI is InChI=1S/C27H28O5/c1-18(2)20-7-10-23(11-8-20)32-17-22-15-19(6-14-26(22)30-3)5-12-24(28)21-9-13-25(29)27(16-21)31-4/h5-16,18,29H,17H2,1-4H3/b12-5+.

What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 432.52 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-hydroxy-3-methoxyphenyl)-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19566750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).