(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one

C24H16BrI2NO3 — CID 19669520

IUPAC(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=N/C1=C\c1cc(I)c(OCCc2ccccc2)c(I)c1
InChIInChI=1S/C24H16BrI2NO3/c25-18-9-5-4-8-17(18)23-28-21(24(29)31-23)14-16-12-19(26)22(20(27)13-16)30-11-10-15-6-2-1-3-7-15/h1-9,12-14H,10-11H2/b21-14-
InChIKeyDDKMFYQAOZTOQQ-STZFKDTASA-N
MW700.11 g/mol
LogP6.62
Rot. Bonds6

About (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669520) has the molecular formula C24H16BrI2NO3 and a molecular weight of 700.11 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID19669520
Molecular FormulaC24H16BrI2NO3
Molecular Weight700.11 g/mol
Exact Mass698.84
IUPAC Name(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=N/C1=C\c1cc(I)c(OCCc2ccccc2)c(I)c1
InChIInChI=1S/C24H16BrI2NO3/c25-18-9-5-4-8-17(18)23-28-21(24(29)31-23)14-16-12-19(26)22(20(27)13-16)30-11-10-15-6-2-1-3-7-15/h1-9,12-14H,10-11H2/b21-14-
InChIKeyDDKMFYQAOZTOQQ-STZFKDTASA-N
XLogP6.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.11
LogP ≤ 56.62
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'}

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Related Compounds

(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669435
(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670855
(4Z)-4-[[3,5-dibromo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665661
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665668
(4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669262
2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4018317
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 4301445
(4Z)-4-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668922
(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668795
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669403
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19666078

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 19669520) is (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=N/C1=C\c1cc(I)c(OCCc2ccccc2)c(I)c1.
What is the InChIKey of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is DDKMFYQAOZTOQQ-STZFKDTASA-N. The full InChI is InChI=1S/C24H16BrI2NO3/c25-18-9-5-4-8-17(18)23-28-21(24(29)31-23)14-16-12-19(26)22(20(27)13-16)30-11-10-15-6-2-1-3-7-15/h1-9,12-14H,10-11H2/b21-14-.
What are the key properties of (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 700.11 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).