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

C43H42ClF2N3O5 — CID 67354106

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

3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67354106) has the molecular formula C43H42ClF2N3O5 and a molecular weight of 754.27 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67354106
• Molecular Formula: C43H42ClF2N3O5
• Molecular Weight: 754.27 g/mol
• Exact Mass: 753.28
• IUPAC Name: 3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(OC(F)F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1
• InChI: InChI=1S/C43H42ClF2N3O5/c1-30-3-12-36(13-4-30)51-24-19-32-5-7-33(8-6-32)28-48-20-22-49(23-21-48)41(50)18-11-35-25-31(2)42(39(44)26-35)54-40-17-16-38(27-47-40)52-29-34-9-14-37(15-10-34)53-43(45)46/h3-18,25-27,43H,19-24,28-29H2,1-2H3
• InChIKey: IPPOVYVHGFKPIQ-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.27
LogP ≤ 5	9.30
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-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67354106) is 3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OCCc2ccc(CN3CCN(C(=O)C=Cc4cc(C)c(Oc5ccc(OCc6ccc(OC(F)F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.

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

The InChIKey is IPPOVYVHGFKPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42ClF2N3O5/c1-30-3-12-36(13-4-30)51-24-19-32-5-7-33(8-6-32)28-48-20-22-49(23-21-48)41(50)18-11-35-25-31(2)42(39(44)26-35)54-40-17-16-38(27-47-40)52-29-34-9-14-37(15-10-34)53-43(45)46/h3-18,25-27,43H,19-24,28-29H2,1-2H3.

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

3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 754.27 g/mol, XLogP of 9.30, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[[5-[[4-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67354106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).