(E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one

C23H18Br2O5 — CID 155672553

About (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one

(E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one (PubChem CID 155672553) has the molecular formula C23H18Br2O5 and a molecular weight of 534.20 g/mol. Its IUPAC name is (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one
• PubChem CID: 155672553
• Molecular Formula: C23H18Br2O5
• Molecular Weight: 534.20 g/mol
• Exact Mass: 531.95
• IUPAC Name: (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one
• SMILES: CCOc1ccc(Oc2ccc(C(=O)/C=C/c3cc(O)c(O)c(Br)c3Br)cc2)cc1
• InChI: InChI=1S/C23H18Br2O5/c1-2-29-16-8-10-18(11-9-16)30-17-6-3-14(4-7-17)19(26)12-5-15-13-20(27)23(28)22(25)21(15)24/h3-13,27-28H,2H2,1H3/b12-5+
• InChIKey: CEFMFFITHQUXKR-LFYBBSHMSA-N
• XLogP: 6.71
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.20
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one (CID 155672553) is (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one is CCOc1ccc(Oc2ccc(C(=O)/C=C/c3cc(O)c(O)c(Br)c3Br)cc2)cc1.

What is the InChIKey of (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one?

The InChIKey is CEFMFFITHQUXKR-LFYBBSHMSA-N. The full InChI is InChI=1S/C23H18Br2O5/c1-2-29-16-8-10-18(11-9-16)30-17-6-3-14(4-7-17)19(26)12-5-15-13-20(27)23(28)22(25)21(15)24/h3-13,27-28H,2H2,1H3/b12-5+.

What are the key properties of (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one?

(E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one has a molecular weight of 534.20 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,3-dibromo-4,5-dihydroxyphenyl)-1-[4-(4-ethoxyphenoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155672553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).