4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

C43H36ClN5O5 — CID 89123283

About 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 89123283) has the molecular formula C43H36ClN5O5 and a molecular weight of 738.24 g/mol. Its IUPAC name is 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 89123283
• Molecular Formula: C43H36ClN5O5
• Molecular Weight: 738.24 g/mol
• Exact Mass: 737.24
• IUPAC Name: 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• SMILES: COc1ccc(Oc2ccc3cc(CN4CCN(C(=O)/C=C/c5ccc(Oc6ccc(OCc7ccc(C#N)cc7)cn6)c(Cl)c5)CC4)ccc3n2)cc1
• InChI: InChI=1S/C43H36ClN5O5/c1-51-35-10-12-36(13-11-35)53-42-17-9-34-24-33(6-15-39(34)47-42)28-48-20-22-49(23-21-48)43(50)19-8-30-7-16-40(38(44)25-30)54-41-18-14-37(27-46-41)52-29-32-4-2-31(26-45)3-5-32/h2-19,24-25,27H,20-23,28-29H2,1H3/b19-8+
• InChIKey: BCNHSHOPHDCIKX-UFWORHAWSA-N
• XLogP: 8.68
• TPSA: 110.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.24
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 89123283) is 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is COc1ccc(Oc2ccc3cc(CN4CCN(C(=O)/C=C/c5ccc(Oc6ccc(OCc7ccc(C#N)cc7)cn6)c(Cl)c5)CC4)ccc3n2)cc1.

What is the InChIKey of 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is BCNHSHOPHDCIKX-UFWORHAWSA-N. The full InChI is InChI=1S/C43H36ClN5O5/c1-51-35-10-12-36(13-11-35)53-42-17-9-34-24-33(6-15-39(34)47-42)28-48-20-22-49(23-21-48)43(50)19-8-30-7-16-40(38(44)25-30)54-41-18-14-37(27-46-41)52-29-32-4-2-31(26-45)3-5-32/h2-19,24-25,27H,20-23,28-29H2,1H3/b19-8+.

What are the key properties of 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 738.24 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-chloro-4-[(E)-3-[4-[[2-(4-methoxyphenoxy)quinolin-6-yl]methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 89123283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).