3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

C43H39Cl3N4O5 — CID 77267529

About 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride

3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (PubChem CID 77267529) has the molecular formula C43H39Cl3N4O5 and a molecular weight of 798.17 g/mol. Its IUPAC name is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• PubChem CID: 77267529
• Molecular Formula: C43H39Cl3N4O5
• Molecular Weight: 798.17 g/mol
• Exact Mass: 796.20
• IUPAC Name: 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride
• SMILES: COc1ccc(Oc2ccc3cc(CN4CCN(C(=O)C=Cc5cc(C)c(Oc6ccc(OCc7ccccc7Cl)cn6)c(Cl)c5)CC4)ccc3n2)cc1.Cl
• InChI: InChI=1S/C43H38Cl2N4O5.ClH/c1-29-23-30(25-38(45)43(29)54-40-17-14-36(26-46-40)52-28-33-5-3-4-6-37(33)44)8-18-42(50)49-21-19-48(20-22-49)27-31-7-15-39-32(24-31)9-16-41(47-39)53-35-12-10-34(51-2)11-13-35;/h3-18,23-26H,19-22,27-28H2,1-2H3;1H
• InChIKey: UDWYROPYWFFXNL-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 86.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.17
LogP ≤ 5	10.20
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 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The IUPAC name of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride (CID 77267529) is 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride.

What is the SMILES notation for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The canonical SMILES for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is COc1ccc(Oc2ccc3cc(CN4CCN(C(=O)C=Cc5cc(C)c(Oc6ccc(OCc7ccccc7Cl)cn6)c(Cl)c5)CC4)ccc3n2)cc1.Cl.

What is the InChIKey of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

The InChIKey is UDWYROPYWFFXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38Cl2N4O5.ClH/c1-29-23-30(25-38(45)43(29)54-40-17-14-36(26-46-40)52-28-33-5-3-4-6-37(33)44)8-18-42(50)49-21-19-48(20-22-49)27-31-7-15-39-32(24-31)9-16-41(47-39)53-35-12-10-34(51-2)11-13-35;/h3-18,23-26H,19-22,27-28H2,1-2H3;1H.

What are the key properties of 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride?

3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride has a molecular weight of 798.17 g/mol, XLogP of 10.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[[5-[(2-chlorophenyl)methoxy]-2-pyridinyl]oxy]-5-methylphenyl]-1-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 77267529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).