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

C34H32Cl3N3O3 — CID 87357148

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

(E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal (PubChem CID 87357148) has the molecular formula C34H32Cl3N3O3 and a molecular weight of 637.01 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal
• PubChem CID: 87357148
• Molecular Formula: C34H32Cl3N3O3
• Molecular Weight: 637.01 g/mol
• Exact Mass: 635.15
• IUPAC Name: (E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal
• SMILES: Cc1ccc(CN2CCN(/C(=C/C=O)c3cc(C)c(Oc4ccc(OCc5ccc(Cl)c(Cl)c5)cn4)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C34H32Cl3N3O3/c1-23-3-5-25(6-4-23)21-39-12-14-40(15-13-39)32(11-16-41)27-17-24(2)34(31(37)19-27)43-33-10-8-28(20-38-33)42-22-26-7-9-29(35)30(36)18-26/h3-11,16-20H,12-15,21-22H2,1-2H3/b32-11+
• InChIKey: PCRWPGWGTKZHKK-MPRHAZATSA-N
• XLogP: 8.39
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.01
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal?

The IUPAC name of (E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal (CID 87357148) is (E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal.

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

The canonical SMILES for (E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal is Cc1ccc(CN2CCN(/C(=C/C=O)c3cc(C)c(Oc4ccc(OCc5ccc(Cl)c(Cl)c5)cn4)c(Cl)c3)CC2)cc1.

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

The InChIKey is PCRWPGWGTKZHKK-MPRHAZATSA-N. The full InChI is InChI=1S/C34H32Cl3N3O3/c1-23-3-5-25(6-4-23)21-39-12-14-40(15-13-39)32(11-16-41)27-17-24(2)34(31(37)19-27)43-33-10-8-28(20-38-33)42-22-26-7-9-29(35)30(36)18-26/h3-11,16-20H,12-15,21-22H2,1-2H3/b32-11+.

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

(E)-3-[3-chloro-4-[[5-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal has a molecular weight of 637.01 g/mol, XLogP of 8.39, 10 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-[(3,4-dichlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-enal is sourced from PubChem (CID 87357148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).