(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one

C21H20INO4 — CID 19671608

IUPAC(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1ccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H20INO4/c1-4-9-26-18-8-5-14(12-19(18)25-3)11-17-21(24)27-20(23-17)15-6-7-16(22)13(2)10-15/h5-8,10-12H,4,9H2,1-3H3/b17-11-
InChIKeyCOJXNSKECZSDFS-BOPFTXTBSA-N
MW477.30 g/mol
LogP4.74
Rot. Bonds6

About (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671608) has the molecular formula C21H20INO4 and a molecular weight of 477.30 g/mol. Its IUPAC name is (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19671608
Molecular FormulaC21H20INO4
Molecular Weight477.30 g/mol
Exact Mass477.04
IUPAC Name(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCOc1ccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H20INO4/c1-4-9-26-18-8-5-14(12-19(18)25-3)11-17-21(24)27-20(23-17)15-6-7-16(22)13(2)10-15/h5-8,10-12H,4,9H2,1-3H3/b17-11-
InChIKeyCOJXNSKECZSDFS-BOPFTXTBSA-N
XLogP4.74
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19671673
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671764
2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3629478
(4Z)-2-(2-iodophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2399105
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 19671529
(4Z)-2-(3-bromophenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669648
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579
(4Z)-2-(3-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199415
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671726
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 19672020

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19671608) is (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCOc1ccc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)cc1OC.
What is the InChIKey of (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is COJXNSKECZSDFS-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H20INO4/c1-4-9-26-18-8-5-14(12-19(18)25-3)11-17-21(24)27-20(23-17)15-6-7-16(22)13(2)10-15/h5-8,10-12H,4,9H2,1-3H3/b17-11-.
What are the key properties of (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 477.30 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-iodo-3-methylphenyl)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).