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

C44H45Cl2N3O4 — CID 77275380

About 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 77275380) has the molecular formula C44H45Cl2N3O4 and a molecular weight of 750.77 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-ylphenyl)methoxymethyl]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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 77275380
• Molecular Formula: C44H45Cl2N3O4
• Molecular Weight: 750.77 g/mol
• Exact Mass: 749.28
• IUPAC Name: 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(C=CC(=O)N2CCN(Cc3ccc(COCc4ccc(C(C)C)cc4)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1
• InChI: InChI=1S/C44H45Cl2N3O4/c1-31(2)37-15-12-35(13-16-37)29-51-28-34-10-8-33(9-11-34)27-48-20-22-49(23-21-48)43(50)19-14-36-24-32(3)44(41(46)25-36)53-42-18-17-39(26-47-42)52-30-38-6-4-5-7-40(38)45/h4-19,24-26,31H,20-23,27-30H2,1-3H3
• InChIKey: CTYVFVXEYCOSND-UHFFFAOYSA-N
• XLogP: 10.27
• 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	750.77
LogP ≤ 5	10.27
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-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 77275380) is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[(4-propan-2-ylphenyl)methoxymethyl]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-ylphenyl)methoxymethyl]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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(C=CC(=O)N2CCN(Cc3ccc(COCc4ccc(C(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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is CTYVFVXEYCOSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45Cl2N3O4/c1-31(2)37-15-12-35(13-16-37)29-51-28-34-10-8-33(9-11-34)27-48-20-22-49(23-21-48)43(50)19-14-36-24-32(3)44(41(46)25-36)53-42-18-17-39(26-47-42)52-30-38-6-4-5-7-40(38)45/h4-19,24-26,31H,20-23,27-30H2,1-3H3.

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-ylphenyl)methoxymethyl]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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 750.77 g/mol, XLogP of 10.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 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-ylphenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 77275380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).