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

C35H33ClN4O3 — CID 67328146

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

4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 67328146) has the molecular formula C35H33ClN4O3 and a molecular weight of 593.13 g/mol. Its IUPAC name is 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 67328146
• Molecular Formula: C35H33ClN4O3
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.22
• IUPAC Name: 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• SMILES: Cc1ccc(CN2CCN(C(=O)/C=C/c3cc(C)c(Oc4ccc(OCc5ccc(C#N)cc5)cn4)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C35H33ClN4O3/c1-25-3-5-28(6-4-25)23-39-15-17-40(18-16-39)34(41)14-11-30-19-26(2)35(32(36)20-30)43-33-13-12-31(22-38-33)42-24-29-9-7-27(21-37)8-10-29/h3-14,19-20,22H,15-18,23-24H2,1-2H3/b14-11+
• InChIKey: KXROHFQNXWPBFJ-SDNWHVSQSA-N
• XLogP: 6.95
• TPSA: 78.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
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 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 67328146) is 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

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

The canonical SMILES for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is Cc1ccc(CN2CCN(C(=O)/C=C/c3cc(C)c(Oc4ccc(OCc5ccc(C#N)cc5)cn4)c(Cl)c3)CC2)cc1.

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

The InChIKey is KXROHFQNXWPBFJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C35H33ClN4O3/c1-25-3-5-28(6-4-25)23-39-15-17-40(18-16-39)34(41)14-11-30-19-26(2)35(32(36)20-30)43-33-13-12-31(22-38-33)42-24-29-9-7-27(21-37)8-10-29/h3-14,19-20,22H,15-18,23-24H2,1-2H3/b14-11+.

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

4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 593.13 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-chloro-6-methyl-4-[(E)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 67328146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).