(E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C44H47N3O4 — CID 67327536

About (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67327536) has the molecular formula C44H47N3O4 and a molecular weight of 681.88 g/mol. Its IUPAC name is (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67327536
• Molecular Formula: C44H47N3O4
• Molecular Weight: 681.88 g/mol
• Exact Mass: 681.36
• IUPAC Name: (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(COc2ccc(Oc3ccc(/C=C/C(=O)N4CCN(Cc5ccc(COc6ccc(C(C)C)cc6)cc5)CC4)c(C)c3)nc2)cc1
• InChI: InChI=1S/C44H47N3O4/c1-32(2)38-13-17-40(18-14-38)49-30-37-11-9-35(10-12-37)29-46-23-25-47(26-24-46)44(48)22-16-39-15-19-41(27-34(39)4)51-43-21-20-42(28-45-43)50-31-36-7-5-33(3)6-8-36/h5-22,27-28,32H,23-26,29-31H2,1-4H3/b22-16+
• InChIKey: HUWYWPOHZFIWDT-CJLVFECKSA-N
• XLogP: 9.13
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67327536) is (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(COc2ccc(Oc3ccc(/C=C/C(=O)N4CCN(Cc5ccc(COc6ccc(C(C)C)cc6)cc5)CC4)c(C)c3)nc2)cc1.

What is the InChIKey of (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HUWYWPOHZFIWDT-CJLVFECKSA-N. The full InChI is InChI=1S/C44H47N3O4/c1-32(2)38-13-17-40(18-14-38)49-30-37-11-9-35(10-12-37)29-46-23-25-47(26-24-46)44(48)22-16-39-15-19-41(27-34(39)4)51-43-21-20-42(28-45-43)50-31-36-7-5-33(3)6-8-36/h5-22,27-28,32H,23-26,29-31H2,1-4H3/b22-16+.

What are the key properties of (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 681.88 g/mol, XLogP of 9.13, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[(4-propan-2-ylphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67327536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).