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

C43H43Cl2N3O5 — CID 67353812

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

3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67353812) has the molecular formula C43H43Cl2N3O5 and a molecular weight of 752.74 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67353812
• Molecular Formula: C43H43Cl2N3O5
• Molecular Weight: 752.74 g/mol
• Exact Mass: 751.26
• IUPAC Name: 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(COc4ccc(OC(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1
• InChI: InChI=1S/C43H43Cl2N3O5/c1-30(2)52-37-15-13-36(14-16-37)50-28-33-10-8-32(9-11-33)27-47-20-22-48(23-21-47)42(49)19-12-34-24-31(3)43(40(45)25-34)53-41-18-17-38(26-46-41)51-29-35-6-4-5-7-39(35)44/h4-19,24-26,30H,20-23,27-29H2,1-3H3
• InChIKey: KSPOCPOCVFSBJS-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.74
LogP ≤ 5	9.79
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-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67353812) is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(COc4ccc(OC(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1.

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

The InChIKey is KSPOCPOCVFSBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43Cl2N3O5/c1-30(2)52-37-15-13-36(14-16-37)50-28-33-10-8-32(9-11-33)27-47-20-22-48(23-21-47)42(49)19-12-34-24-31(3)43(40(45)25-34)53-41-18-17-38(26-46-41)51-29-35-6-4-5-7-39(35)44/h4-19,24-26,30H,20-23,27-29H2,1-3H3.

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

3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 752.74 g/mol, XLogP of 9.79, 14 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-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67353812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).