1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one

C41H39Cl2N3O5 — CID 77267557

About 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one

1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 77267557) has the molecular formula C41H39Cl2N3O5 and a molecular weight of 724.69 g/mol. Its IUPAC name is 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 77267557
• Molecular Formula: C41H39Cl2N3O5
• Molecular Weight: 724.69 g/mol
• Exact Mass: 723.23
• IUPAC Name: 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(Cl)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1
• InChI: InChI=1S/C41H39Cl2N3O5/c1-48-39-26-31(10-17-38(39)51-40-18-16-36(27-44-40)50-29-33-4-2-3-5-37(33)43)11-19-41(47)46-23-21-45(22-24-46)28-32-8-6-30(7-9-32)20-25-49-35-14-12-34(42)13-15-35/h2-19,26-27H,20-25,28-29H2,1H3
• InChIKey: IQRXTAWGZWYFJO-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.69
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one (CID 77267557) is 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one is COc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(Cl)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1.

What is the InChIKey of 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one?

The InChIKey is IQRXTAWGZWYFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl2N3O5/c1-48-39-26-31(10-17-38(39)51-40-18-16-36(27-44-40)50-29-33-4-2-3-5-37(33)43)11-19-41(47)46-23-21-45(22-24-46)28-32-8-6-30(7-9-32)20-25-49-35-14-12-34(42)13-15-35/h2-19,26-27H,20-25,28-29H2,1H3.

What are the key properties of 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one?

1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 724.69 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-(4-chlorophenoxy)ethyl]phenyl]methyl]piperazin-1-yl]-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 77267557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).