ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate

C38H36ClN3O3 — CID 140753668

About ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate (PubChem CID 140753668) has the molecular formula C38H36ClN3O3 and a molecular weight of 618.18 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate
• PubChem CID: 140753668
• Molecular Formula: C38H36ClN3O3
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.24
• IUPAC Name: ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(/C(=C(\c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cnn(C4CCCCO4)c3)cc2)cc1
• InChI: InChI=1S/C38H36ClN3O3/c1-2-44-36(43)20-12-26-9-13-30(14-10-26)37(38(29-6-5-7-29)33-19-11-27(23-40)22-34(33)39)31-17-15-28(16-18-31)32-24-41-42(25-32)35-8-3-4-21-45-35/h9-20,22,24-25,29,35H,2-8,21H2,1H3/b20-12+,38-37+
• InChIKey: AYYXTGGRMDOIPF-ZLWXWKDRSA-N
• XLogP: 9.11
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate (CID 140753668) is ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(/C(=C(\c2ccc(C#N)cc2Cl)C2CCC2)c2ccc(-c3cnn(C4CCCCO4)c3)cc2)cc1.

What is the InChIKey of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate?

The InChIKey is AYYXTGGRMDOIPF-ZLWXWKDRSA-N. The full InChI is InChI=1S/C38H36ClN3O3/c1-2-44-36(43)20-12-26-9-13-30(14-10-26)37(38(29-6-5-7-29)33-19-11-27(23-40)22-34(33)39)31-17-15-28(16-18-31)32-24-41-42(25-32)35-8-3-4-21-45-35/h9-20,22,24-25,29,35H,2-8,21H2,1H3/b20-12+,38-37+.

What are the key properties of ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate?

ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate has a molecular weight of 618.18 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[(E)-2-(2-chloro-4-cyanophenyl)-2-cyclobutyl-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 140753668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).