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

C46H50ClN3O4 — CID 67327616

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

(Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 67327616) has the molecular formula C46H50ClN3O4 and a molecular weight of 744.38 g/mol. Its IUPAC name is (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 67327616
• Molecular Formula: C46H50ClN3O4
• Molecular Weight: 744.38 g/mol
• Exact Mass: 743.35
• IUPAC Name: (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one
• SMILES: C/C(=C/C(=O)N1CCN(Cc2ccc(CCOc3ccc(C(C)C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1
• InChI: InChI=1S/C46H50ClN3O4/c1-32(2)39-14-16-41(17-15-39)52-25-20-36-10-12-37(13-11-36)30-49-21-23-50(24-22-49)45(51)27-34(4)40-26-35(5)46(43(47)28-40)54-44-19-18-42(29-48-44)53-31-38-8-6-33(3)7-9-38/h6-19,26-29,32H,20-25,30-31H2,1-5H3/b34-27-
• InChIKey: DYCJMIZXRGYLGR-YLHCSOALSA-N
• XLogP: 10.22
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.38
LogP ≤ 5	10.22
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 (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one?

The IUPAC name of (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one (CID 67327616) is (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one.

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

The canonical SMILES for (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one is C/C(=C/C(=O)N1CCN(Cc2ccc(CCOc3ccc(C(C)C)cc3)cc2)CC1)c1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1.

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

The InChIKey is DYCJMIZXRGYLGR-YLHCSOALSA-N. The full InChI is InChI=1S/C46H50ClN3O4/c1-32(2)39-14-16-41(17-15-39)52-25-20-36-10-12-37(13-11-36)30-49-21-23-50(24-22-49)45(51)27-34(4)40-26-35(5)46(43(47)28-40)54-44-19-18-42(29-48-44)53-31-38-8-6-33(3)7-9-38/h6-19,26-29,32H,20-25,30-31H2,1-5H3/b34-27-.

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

(Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 744.38 g/mol, XLogP of 10.22, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 67327616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).