(E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C32H32ClFN2O3S — CID 158230733

About (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 158230733) has the molecular formula C32H32ClFN2O3S and a molecular weight of 579.14 g/mol. Its IUPAC name is (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• PubChem CID: 158230733
• Molecular Formula: C32H32ClFN2O3S
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.18
• IUPAC Name: (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
• SMILES: CCCn1cncc1CS(=O)c1ccc(CC(=O)/C=C/c2cc(-c3ccc(OCCCF)cc3)ccc2Cl)cc1
• InChI: InChI=1S/C32H32ClFN2O3S/c1-2-17-36-23-35-21-28(36)22-40(38)31-13-4-24(5-14-31)19-29(37)10-6-27-20-26(9-15-32(27)33)25-7-11-30(12-8-25)39-18-3-16-34/h4-15,20-21,23H,2-3,16-19,22H2,1H3/b10-6+
• InChIKey: TUYKTBDPQBYIKV-UXBLZVDNSA-N
• XLogP: 7.48
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The IUPAC name of (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 158230733) is (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The canonical SMILES for (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCn1cncc1CS(=O)c1ccc(CC(=O)/C=C/c2cc(-c3ccc(OCCCF)cc3)ccc2Cl)cc1.

What is the InChIKey of (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

The InChIKey is TUYKTBDPQBYIKV-UXBLZVDNSA-N. The full InChI is InChI=1S/C32H32ClFN2O3S/c1-2-17-36-23-35-21-28(36)22-40(38)31-13-4-24(5-14-31)19-29(37)10-6-27-20-26(9-15-32(27)33)25-7-11-30(12-8-25)39-18-3-16-34/h4-15,20-21,23H,2-3,16-19,22H2,1H3/b10-6+.

What are the key properties of (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?

(E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 579.14 g/mol, XLogP of 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-chloro-5-[4-(3-fluoropropoxy)phenyl]phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158230733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).