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

C20H11Cl5O5 — CID 19540670

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

(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19540670) has the molecular formula C20H11Cl5O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19540670
• Molecular Formula: C20H11Cl5O5
• Molecular Weight: 508.57 g/mol
• Exact Mass: 505.90
• IUPAC Name: (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)c1ccc(O)cc1O
• InChI: InChI=1S/C20H11Cl5O5/c21-15-16(22)18(24)20(19(25)17(15)23)29-8-11-3-2-10(30-11)4-6-13(27)12-5-1-9(26)7-14(12)28/h1-7,26,28H,8H2/b6-4+
• InChIKey: QYFQDAFMSINSBJ-GQCTYLIASA-N
• XLogP: 7.43
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	7.43
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-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19540670) is (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)c1ccc(O)cc1O.

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

The InChIKey is QYFQDAFMSINSBJ-GQCTYLIASA-N. The full InChI is InChI=1S/C20H11Cl5O5/c21-15-16(22)18(24)20(19(25)17(15)23)29-8-11-3-2-10(30-11)4-6-13(27)12-5-1-9(26)7-14(12)28/h1-7,26,28H,8H2/b6-4+.

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

(E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 508.57 g/mol, XLogP of 7.43, 6 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-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19540670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).