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

C43H43Cl2N3O4 — CID 89123249

About (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]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-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123249) 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-(4-methylphenoxy)propyl]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-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123249
• 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-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccc(OC(C)Cc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)c(Cl)c4)CC3)cc2)cc1
• InChI: InChI=1S/C43H43Cl2N3O4/c1-30-8-15-37(16-9-30)51-32(3)25-33-10-12-34(13-11-33)28-47-20-22-48(23-21-47)42(49)19-14-35-24-31(2)43(40(45)26-35)52-41-18-17-38(27-46-41)50-29-36-6-4-5-7-39(36)44/h4-19,24,26-27,32H,20-23,25,28-29H2,1-3H3/b19-14+
• InChIKey: XOQNCCWRDHSKBB-XMHGGMMESA-N
• XLogP: 9.74
• 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	9.74
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-(4-methylphenoxy)propyl]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-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123249) is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]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-(4-methylphenoxy)propyl]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-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(OC(C)Cc2ccc(CN3CCN(C(=O)/C=C/c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)c(Cl)c4)CC3)cc2)cc1.

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

The InChIKey is XOQNCCWRDHSKBB-XMHGGMMESA-N. The full InChI is InChI=1S/C43H43Cl2N3O4/c1-30-8-15-37(16-9-30)51-32(3)25-33-10-12-34(13-11-33)28-47-20-22-48(23-21-47)42(49)19-14-35-24-31(2)43(40(45)26-35)52-41-18-17-38(27-46-41)50-29-36-6-4-5-7-39(36)44/h4-19,24,26-27,32H,20-23,25,28-29H2,1-3H3/b19-14+.

What are the key properties of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-[2-(4-methylphenoxy)propyl]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-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 736.74 g/mol, XLogP of 9.74, 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-(4-methylphenoxy)propyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).