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

C45H48ClN3O4 — CID 123622534

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

3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 123622534) has the molecular formula C45H48ClN3O4 and a molecular weight of 730.35 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 123622534
• Molecular Formula: C45H48ClN3O4
• Molecular Weight: 730.35 g/mol
• Exact Mass: 729.33
• IUPAC Name: 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(COc2ccc(Oc3cc(C)c(C=CC(=O)N4CCN(Cc5ccc(CCOc6ccc(C(C)C)cc6)cc5)CC4)cc3Cl)nc2)cc1
• InChI: InChI=1S/C45H48ClN3O4/c1-32(2)38-13-16-40(17-14-38)51-26-21-35-9-11-36(12-10-35)30-48-22-24-49(25-23-48)45(50)20-15-39-28-42(46)43(27-34(39)4)53-44-19-18-41(29-47-44)52-31-37-7-5-33(3)6-8-37/h5-20,27-29,32H,21-26,30-31H2,1-4H3
• InChIKey: UOJCTDIQBZKGCI-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.35
LogP ≤ 5	9.83
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 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 123622534) is 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(COc2ccc(Oc3cc(C)c(C=CC(=O)N4CCN(Cc5ccc(CCOc6ccc(C(C)C)cc6)cc5)CC4)cc3Cl)nc2)cc1.

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

The InChIKey is UOJCTDIQBZKGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48ClN3O4/c1-32(2)38-13-16-40(17-14-38)51-26-21-35-9-11-36(12-10-35)30-48-22-24-49(25-23-48)45(50)20-15-39-28-42(46)43(27-34(39)4)53-44-19-18-41(29-47-44)52-31-37-7-5-33(3)6-8-37/h5-20,27-29,32H,21-26,30-31H2,1-4H3.

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

3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 730.35 g/mol, XLogP of 9.83, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123622534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).