(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C43H44ClN3O6 — CID 67375490

About (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 67375490) has the molecular formula C43H44ClN3O6 and a molecular weight of 734.29 g/mol. Its IUPAC name is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67375490
• Molecular Formula: C43H44ClN3O6
• Molecular Weight: 734.29 g/mol
• Exact Mass: 733.29
• IUPAC Name: (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(COc4ccc(OC(C)C)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1
• InChI: InChI=1S/C43H44ClN3O6/c1-31(2)52-37-16-14-36(15-17-37)50-29-34-10-8-33(9-11-34)28-46-22-24-47(25-23-46)43(48)21-13-32-12-19-40(41(26-32)49-3)53-42-20-18-38(27-45-42)51-30-35-6-4-5-7-39(35)44/h4-21,26-27,31H,22-25,28-30H2,1-3H3/b21-13+
• InChIKey: DZUJVCZCZVKMAK-FYJGNVAPSA-N
• XLogP: 8.84
• TPSA: 82.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.29
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 67375490) is (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(COc4ccc(OC(C)C)cc4)cc3)CC2)ccc1Oc1ccc(OCc2ccccc2Cl)cn1.

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

The InChIKey is DZUJVCZCZVKMAK-FYJGNVAPSA-N. The full InChI is InChI=1S/C43H44ClN3O6/c1-31(2)52-37-16-14-36(15-17-37)50-29-34-10-8-33(9-11-34)28-46-22-24-47(25-23-46)43(48)21-13-32-12-19-40(41(26-32)49-3)53-42-20-18-38(27-45-42)51-30-35-6-4-5-7-39(35)44/h4-21,26-27,31H,22-25,28-30H2,1-3H3/b21-13+.

What are the key properties of (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?

(E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 734.29 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-3-methoxyphenyl]-1-[4-[[4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67375490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).