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

C17H10BrClINO3 — CID 19671014

IUPAC(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1Cl
InChIInChI=1S/C17H10BrClINO3/c1-23-15-5-2-9(6-12(15)19)7-14-17(22)24-16(21-14)10-3-4-13(20)11(18)8-10/h2-8H,1H3/b14-7-
InChIKeyMJBKMBWYZWSNMZ-AUWJEWJLSA-N
MW518.53 g/mol
LogP5.06
Rot. Bonds3

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671014) has the molecular formula C17H10BrClINO3 and a molecular weight of 518.53 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19671014
Molecular FormulaC17H10BrClINO3
Molecular Weight518.53 g/mol
Exact Mass516.86
IUPAC Name(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1Cl
InChIInChI=1S/C17H10BrClINO3/c1-23-15-5-2-9(6-12(15)19)7-14-17(22)24-16(21-14)10-3-4-13(20)11(18)8-10/h2-8H,1H3/b14-7-
InChIKeyMJBKMBWYZWSNMZ-AUWJEWJLSA-N
XLogP5.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671391
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671089
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-bromophenyl)methylidene]-1,3-oxazol-5-one
CID 19670964
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671069
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671443
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671172
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671497
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19670997
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671279
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19671310

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19671014) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc1Cl.
What is the InChIKey of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is MJBKMBWYZWSNMZ-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H10BrClINO3/c1-23-15-5-2-9(6-12(15)19)7-14-17(22)24-16(21-14)10-3-4-13(20)11(18)8-10/h2-8H,1H3/b14-7-.
What are the key properties of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 518.53 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).