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

C36H38ClN3O3 — CID 70944828

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

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 70944828) has the molecular formula C36H38ClN3O3 and a molecular weight of 596.17 g/mol. Its IUPAC name is 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 70944828
• Molecular Formula: C36H38ClN3O3
• Molecular Weight: 596.17 g/mol
• Exact Mass: 595.26
• IUPAC Name: 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: CC(=Cc1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1)C(=O)N1CCN(Cc2ccc(C)cc2)CC1
• InChI: InChI=1S/C36H38ClN3O3/c1-25-5-9-29(10-6-25)23-39-15-17-40(18-16-39)36(41)28(4)20-31-19-27(3)35(33(37)21-31)43-34-14-13-32(22-38-34)42-24-30-11-7-26(2)8-12-30/h5-14,19-22H,15-18,23-24H2,1-4H3
• InChIKey: MZWUKAWWHWCYJV-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 70944828) is 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is CC(=Cc1cc(C)c(Oc2ccc(OCc3ccc(C)cc3)cn2)c(Cl)c1)C(=O)N1CCN(Cc2ccc(C)cc2)CC1.

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

The InChIKey is MZWUKAWWHWCYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O3/c1-25-5-9-29(10-6-25)23-39-15-17-40(18-16-39)36(41)28(4)20-31-19-27(3)35(33(37)21-31)43-34-14-13-32(22-38-34)42-24-30-11-7-26(2)8-12-30/h5-14,19-22H,15-18,23-24H2,1-4H3.

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

3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 596.17 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-2-methyl-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 70944828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).