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

C43H43Cl2N3O4 — CID 89123420

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

(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123420) has the molecular formula C43H43Cl2N3O4 and a molecular weight of 736.74 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123420
• Molecular Formula: C43H43Cl2N3O4
• Molecular Weight: 736.74 g/mol
• Exact Mass: 735.26
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)c(Cl)c4)CC3)cc2)cc1C
• InChI: InChI=1S/C43H43Cl2N3O4/c1-30-8-14-37(25-31(30)2)50-23-18-33-9-11-34(12-10-33)28-47-19-21-48(22-20-47)42(49)17-13-35-24-32(3)43(40(45)26-35)52-41-16-15-38(27-46-41)51-29-36-6-4-5-7-39(36)44/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-13+
• InChIKey: GYMYVLIGYBIFFA-GHRIWEEISA-N
• XLogP: 9.66
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.74
LogP ≤ 5	9.66
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 (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123420) is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OCCc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)c(Cl)c4)CC3)cc2)cc1C.

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

The InChIKey is GYMYVLIGYBIFFA-GHRIWEEISA-N. The full InChI is InChI=1S/C43H43Cl2N3O4/c1-30-8-14-37(25-31(30)2)50-23-18-33-9-11-34(12-10-33)28-47-19-21-48(22-20-47)42(49)17-13-35-24-32(3)43(40(45)26-35)52-41-16-15-38(27-46-41)51-29-36-6-4-5-7-39(36)44/h4-17,24-27H,18-23,28-29H2,1-3H3/b17-13+.

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

(E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 736.74 g/mol, XLogP of 9.66, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(3,4-dimethylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).