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

C43H45ClN4O4 — CID 67327121

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

3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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 67327121) has the molecular formula C43H45ClN4O4 and a molecular weight of 717.31 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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: 67327121
• Molecular Formula: C43H45ClN4O4
• Molecular Weight: 717.31 g/mol
• Exact Mass: 716.31
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccnc2)cn1
• InChI: InChI=1S/C43H45ClN4O4/c1-31(2)37-11-13-38(14-12-37)50-24-18-33-6-8-34(9-7-33)29-47-20-22-48(23-21-47)42(49)17-10-35-25-32(3)43(40(44)26-35)52-41-16-15-39(28-46-41)51-30-36-5-4-19-45-27-36/h4-17,19,25-28,31H,18,20-24,29-30H2,1-3H3
• InChIKey: BEPIGMOAACAWKP-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.31
LogP ≤ 5	8.91
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 3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67327121) is 3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(CCOc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2cccnc2)cn1.

What is the InChIKey of 3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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 BEPIGMOAACAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClN4O4/c1-31(2)37-11-13-38(14-12-37)50-24-18-33-6-8-34(9-7-33)29-47-20-22-48(23-21-47)42(49)17-10-35-25-32(3)43(40(44)26-35)52-41-16-15-39(28-46-41)51-30-36-5-4-19-45-27-36/h4-17,19,25-28,31H,18,20-24,29-30H2,1-3H3.

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

3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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 717.31 g/mol, XLogP of 8.91, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-methyl-4-[[5-(pyridin-3-ylmethoxy)-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 67327121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).