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

C42H41ClFN3O4 — CID 87357967

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

(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (PubChem CID 87357967) has the molecular formula C42H41ClFN3O4 and a molecular weight of 706.26 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
• PubChem CID: 87357967
• Molecular Formula: C42H41ClFN3O4
• Molecular Weight: 706.26 g/mol
• Exact Mass: 705.28
• IUPAC Name: (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal
• SMILES: Cc1ccc(COc2ccc(Oc3c(C)cc(/C(=C\C=O)N4CCN(Cc5ccc(COCc6ccc(F)cc6)cc5)CC4)cc3Cl)nc2)cc1
• InChI: InChI=1S/C42H41ClFN3O4/c1-30-3-5-35(6-4-30)29-50-38-15-16-41(45-25-38)51-42-31(2)23-36(24-39(42)43)40(17-22-48)47-20-18-46(19-21-47)26-32-7-9-33(10-8-32)27-49-28-34-11-13-37(44)14-12-34/h3-17,22-25H,18-21,26-29H2,1-2H3/b40-17+
• InChIKey: HFFHCDIUZFKJTL-ZRUDIRFBSA-N
• XLogP: 8.94
• 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	706.26
LogP ≤ 5	8.94
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-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?

The IUPAC name of (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal (CID 87357967) is (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal.

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

The canonical SMILES for (E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is Cc1ccc(COc2ccc(Oc3c(C)cc(/C(=C\C=O)N4CCN(Cc5ccc(COCc6ccc(F)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]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal?

The InChIKey is HFFHCDIUZFKJTL-ZRUDIRFBSA-N. The full InChI is InChI=1S/C42H41ClFN3O4/c1-30-3-5-35(6-4-30)29-50-38-15-16-41(45-25-38)51-42-31(2)23-36(24-39(42)43)40(17-22-48)47-20-18-46(19-21-47)26-32-7-9-33(10-8-32)27-49-28-34-11-13-37(44)14-12-34/h3-17,22-25H,18-21,26-29H2,1-2H3/b40-17+.

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

(E)-3-[3-chloro-5-methyl-4-[[5-[(4-methylphenyl)methoxy]-2-pyridinyl]oxy]phenyl]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal has a molecular weight of 706.26 g/mol, XLogP of 8.94, 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]-3-[4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 87357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).