(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one

C20H15Br2ClINO3 — CID 19673862

About (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19673862) has the molecular formula C20H15Br2ClINO3 and a molecular weight of 639.51 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19673862
• Molecular Formula: C20H15Br2ClINO3
• Molecular Weight: 639.51 g/mol
• Exact Mass: 636.82
• IUPAC Name: (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCCCOc1c(Br)cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1Br
• InChI: InChI=1S/C20H15Br2ClINO3/c1-2-3-6-27-18-14(21)7-11(8-15(18)22)9-17-20(26)28-19(25-17)13-10-12(24)4-5-16(13)23/h4-5,7-10H,2-3,6H2,1H3/b17-9-
• InChIKey: RRDULRGRICAYQF-MFOYZWKCSA-N
• XLogP: 6.99
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.51
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19673862) is (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCOc1c(Br)cc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1Br.

What is the InChIKey of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is RRDULRGRICAYQF-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15Br2ClINO3/c1-2-3-6-27-18-14(21)7-11(8-15(18)22)9-17-20(26)28-19(25-17)13-10-12(24)4-5-16(13)23/h4-5,7-10H,2-3,6H2,1H3/b17-9-.

What are the key properties of (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 639.51 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19673862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).