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

C42H41Cl2N3O4 — CID 87357482

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

(E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (PubChem CID 87357482) has the molecular formula C42H41Cl2N3O4 and a molecular weight of 722.71 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
• PubChem CID: 87357482
• Molecular Formula: C42H41Cl2N3O4
• Molecular Weight: 722.71 g/mol
• Exact Mass: 721.25
• IUPAC Name: (E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
• SMILES: Cc1ccc(OCCc2ccc(CN3CCN(/C(=C/C=O)c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)cc4Cl)CC3)cc2)cc1
• InChI: InChI=1S/C42H41Cl2N3O4/c1-30-7-13-35(14-8-30)49-24-18-32-9-11-33(12-10-32)28-46-19-21-47(22-20-46)40(17-23-48)37-25-31(2)41(26-39(37)44)51-42-16-15-36(27-45-42)50-29-34-5-3-4-6-38(34)43/h3-17,23,25-27H,18-22,24,28-29H2,1-2H3/b40-17+
• InChIKey: ZXNYTTVWXGSEHE-ZRUDIRFBSA-N
• XLogP: 9.36
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.71
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (CID 87357482) is (E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.

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

The canonical SMILES for (E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is Cc1ccc(OCCc2ccc(CN3CCN(/C(=C/C=O)c4cc(C)c(Oc5ccc(OCc6ccccc6Cl)cn5)cc4Cl)CC3)cc2)cc1.

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

The InChIKey is ZXNYTTVWXGSEHE-ZRUDIRFBSA-N. The full InChI is InChI=1S/C42H41Cl2N3O4/c1-30-7-13-35(14-8-30)49-24-18-32-9-11-33(12-10-32)28-46-19-21-47(22-20-46)40(17-23-48)37-25-31(2)41(26-39(37)44)51-42-16-15-36(27-45-42)50-29-34-5-3-4-6-38(34)43/h3-17,23,25-27H,18-22,24,28-29H2,1-2H3/b40-17+.

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

(E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal has a molecular weight of 722.71 g/mol, XLogP of 9.36, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[[4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 87357482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).