(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one

C23H15Cl5O5 — CID 19540611

About (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19540611) has the molecular formula C23H15Cl5O5 and a molecular weight of 548.63 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19540611
• Molecular Formula: C23H15Cl5O5
• Molecular Weight: 548.63 g/mol
• Exact Mass: 545.94
• IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C23H15Cl5O5/c1-32-17-7-3-11(2-6-15(30)14-5-4-13(29)9-16(14)31)8-12(17)10-33-23-21(27)19(25)18(24)20(26)22(23)28/h2-9,29,31H,10H2,1H3/b6-2+
• InChIKey: IVQMHRRRAIRFJB-QHHAFSJGSA-N
• XLogP: 7.85
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19540611) is (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.

What is the InChIKey of (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is IVQMHRRRAIRFJB-QHHAFSJGSA-N. The full InChI is InChI=1S/C23H15Cl5O5/c1-32-17-7-3-11(2-6-15(30)14-5-4-13(29)9-16(14)31)8-12(17)10-33-23-21(27)19(25)18(24)20(26)22(23)28/h2-9,29,31H,10H2,1H3/b6-2+.

What are the key properties of (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 548.63 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19540611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).