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

C41H40ClFN4O4 — CID 89123240

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

(E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89123240) has the molecular formula C41H40ClFN4O4 and a molecular weight of 707.25 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 89123240
• Molecular Formula: C41H40ClFN4O4
• Molecular Weight: 707.25 g/mol
• Exact Mass: 706.27
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(NCCc2ccc(CN3CCN(C(=O)/C=C/c4ccc(Oc5ccc(OCc6ccc(F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1
• InChI: InChI=1S/C41H40ClFN4O4/c1-49-36-14-12-35(13-15-36)44-21-20-30-2-4-32(5-3-30)28-46-22-24-47(25-23-46)41(48)19-9-31-8-17-39(38(42)26-31)51-40-18-16-37(27-45-40)50-29-33-6-10-34(43)11-7-33/h2-19,26-27,44H,20-25,28-29H2,1H3/b19-9+
• InChIKey: BPNKGHKJSKCLOR-DJKKODMXSA-N
• XLogP: 8.27
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.25
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
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-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89123240) is (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(NCCc2ccc(CN3CCN(C(=O)/C=C/c4ccc(Oc5ccc(OCc6ccc(F)cc6)cn5)c(Cl)c4)CC3)cc2)cc1.

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

The InChIKey is BPNKGHKJSKCLOR-DJKKODMXSA-N. The full InChI is InChI=1S/C41H40ClFN4O4/c1-49-36-14-12-35(13-15-36)44-21-20-30-2-4-32(5-3-30)28-46-22-24-47(25-23-46)41(48)19-9-31-8-17-39(38(42)26-31)51-40-18-16-37(27-45-40)50-29-33-6-10-34(43)11-7-33/h2-19,26-27,44H,20-25,28-29H2,1H3/b19-9+.

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

(E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 707.25 g/mol, XLogP of 8.27, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]oxy]phenyl]-1-[4-[[4-[2-(4-methoxyanilino)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89123240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).