3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C45H47ClFN3O4 — CID 173484092

About 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 173484092) has the molecular formula C45H47ClFN3O4 and a molecular weight of 748.34 g/mol. Its IUPAC name is 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 173484092
• Molecular Formula: C45H47ClFN3O4
• Molecular Weight: 748.34 g/mol
• Exact Mass: 747.32
• IUPAC Name: 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: CC(=CCOc1ccc(C)cc1)c1ccc(CN2CCN(C(=O)C=Cc3cc(C)c(Oc4ccc(OCc5ccc(F)cc5)cn4)c(C)c3)CC2)cc1.Cl
• InChI: InChI=1S/C45H46FN3O4.ClH/c1-32-5-16-41(17-6-32)51-26-21-33(2)39-12-7-36(8-13-39)30-48-22-24-49(25-23-48)44(50)20-11-38-27-34(3)45(35(4)28-38)53-43-19-18-42(29-47-43)52-31-37-9-14-40(46)15-10-37;/h5-21,27-29H,22-26,30-31H2,1-4H3;1H
• InChIKey: XBJYMQMHCDSGMN-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.34
LogP ≤ 5	9.78
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-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 173484092) is 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is CC(=CCOc1ccc(C)cc1)c1ccc(CN2CCN(C(=O)C=Cc3cc(C)c(Oc4ccc(OCc5ccc(F)cc5)cn4)c(C)c3)CC2)cc1.Cl.

What is the InChIKey of 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is XBJYMQMHCDSGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN3O4.ClH/c1-32-5-16-41(17-6-32)51-26-21-33(2)39-12-7-36(8-13-39)30-48-22-24-49(25-23-48)44(50)20-11-38-27-34(3)45(35(4)28-38)53-43-19-18-42(29-47-43)52-31-37-9-14-40(46)15-10-37;/h5-21,27-29H,22-26,30-31H2,1-4H3;1H.

What are the key properties of 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 748.34 g/mol, XLogP of 9.78, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]-3,5-dimethylphenyl]-1-[4-[[4-[4-(4-methylphenoxy)but-2-en-2-yl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 173484092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).