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

C35H35Cl2N3O4 — CID 67327094

About (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-(2-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67327094) has the molecular formula C35H35Cl2N3O4 and a molecular weight of 632.59 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-(2-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67327094
• Molecular Formula: C35H35Cl2N3O4
• Molecular Weight: 632.59 g/mol
• Exact Mass: 631.20
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-(2-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCO)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1
• InChI: InChI=1S/C35H35Cl2N3O4/c1-25-20-28(10-13-34(42)40-17-15-39(16-18-40)23-27-8-6-26(7-9-27)14-19-41)21-32(37)35(25)44-33-12-11-30(22-38-33)43-24-29-4-2-3-5-31(29)36/h2-13,20-22,41H,14-19,23-24H2,1H3/b13-10+
• InChIKey: ITXAFEOEBIXIFY-JLHYYAGUSA-N
• XLogP: 6.96
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.59
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
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-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67327094) is (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCO)cc3)CC2)cc(Cl)c1Oc1ccc(OCc2ccccc2Cl)cn1.

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

The InChIKey is ITXAFEOEBIXIFY-JLHYYAGUSA-N. The full InChI is InChI=1S/C35H35Cl2N3O4/c1-25-20-28(10-13-34(42)40-17-15-39(16-18-40)23-27-8-6-26(7-9-27)14-19-41)21-32(37)35(25)44-33-12-11-30(22-38-33)43-24-29-4-2-3-5-31(29)36/h2-13,20-22,41H,14-19,23-24H2,1H3/b13-10+.

What are the key properties of (E)-3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[4-(2-hydroxyethyl)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-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 632.59 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 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-hydroxyethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67327094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).