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

C44H47ClN4O4 — CID 53361026

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

(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 53361026) has the molecular formula C44H47ClN4O4 and a molecular weight of 731.34 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 53361026
• Molecular Formula: C44H47ClN4O4
• Molecular Weight: 731.34 g/mol
• Exact Mass: 730.33
• IUPAC Name: (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(N(C)C)cc6)cc5)CC4)cc3Cl)nc2)cc1
• InChI: InChI=1S/C44H47ClN4O4/c1-32-5-7-36(8-6-32)31-52-40-18-19-42(46-29-40)53-44-33(2)27-37(28-41(44)45)13-20-43(50)49-24-22-48(23-25-49)30-35-11-9-34(10-12-35)21-26-51-39-16-14-38(15-17-39)47(3)4/h5-20,27-29H,21-26,30-31H2,1-4H3/b20-13+
• InChIKey: UOYYIRCCAYRXOM-DEDYPNTBSA-N
• XLogP: 8.77
• TPSA: 67.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.34
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 53361026) is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(COc2ccc(Oc3c(C)cc(/C=C/C(=O)N4CCN(Cc5ccc(CCOc6ccc(N(C)C)cc6)cc5)CC4)cc3Cl)nc2)cc1.

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

The InChIKey is UOYYIRCCAYRXOM-DEDYPNTBSA-N. The full InChI is InChI=1S/C44H47ClN4O4/c1-32-5-7-36(8-6-32)31-52-40-18-19-42(46-29-40)53-44-33(2)27-37(28-41(44)45)13-20-43(50)49-24-22-48(23-25-49)30-35-11-9-34(10-12-35)21-26-51-39-16-14-38(15-17-39)47(3)4/h5-20,27-29H,21-26,30-31H2,1-4H3/b20-13+.

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

(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 731.34 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-[4-(dimethylamino)phenoxy]ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53361026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).