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

C24H17Cl5O4 — CID 19566894

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

(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 19566894) has the molecular formula C24H17Cl5O4 and a molecular weight of 546.66 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 19566894
• Molecular Formula: C24H17Cl5O4
• Molecular Weight: 546.66 g/mol
• Exact Mass: 543.96
• IUPAC Name: (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C24H17Cl5O4/c1-31-17-10-8-13(7-9-16(30)15-5-3-4-6-18(15)32-2)11-14(17)12-33-24-22(28)20(26)19(25)21(27)23(24)29/h3-11H,12H2,1-2H3/b9-7+
• InChIKey: OVPJWBPMQSVSOJ-VQHVLOKHSA-N
• XLogP: 8.45
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one (CID 19566894) is (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2OC)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.

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

The InChIKey is OVPJWBPMQSVSOJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H17Cl5O4/c1-31-17-10-8-13(7-9-16(30)15-5-3-4-6-18(15)32-2)11-14(17)12-33-24-22(28)20(26)19(25)21(27)23(24)29/h3-11H,12H2,1-2H3/b9-7+.

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

(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 546.66 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19566894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).