(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one

C16H8Br2INO2 — CID 19670964

IUPAC(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C16H8Br2INO2/c17-11-4-1-9(2-5-11)7-14-16(21)22-15(20-14)10-3-6-13(19)12(18)8-10/h1-8H/b14-7-
InChIKeyDLIMSUJCBQQGQC-AUWJEWJLSA-N
MW532.96 g/mol
LogP5.16
Rot. Bonds2

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19670964) has the molecular formula C16H8Br2INO2 and a molecular weight of 532.96 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19670964
Molecular FormulaC16H8Br2INO2
Molecular Weight532.96 g/mol
Exact Mass530.80
IUPAC Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C16H8Br2INO2/c17-11-4-1-9(2-5-11)7-14-16(21)22-15(20-14)10-3-6-13(19)12(18)8-10/h1-8H/b14-7-
InChIKeyDLIMSUJCBQQGQC-AUWJEWJLSA-N
XLogP5.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.96
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19671015
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670997
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671275
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671237
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671014
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671087
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 19670966
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671245
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671391
4-[(4-bromophenyl)methylidene]-2-pyridin-4-yl-1,3-oxazol-5-one
CID 5146660
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-1,3-oxazol-5-one
CID 19671451

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one (CID 19670964) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)c(Br)c2)=N/C1=C\c1ccc(Br)cc1.
What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is DLIMSUJCBQQGQC-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H8Br2INO2/c17-11-4-1-9(2-5-11)7-14-16(21)22-15(20-14)10-3-6-13(19)12(18)8-10/h1-8H/b14-7-.
What are the key properties of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 532.96 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19670964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).