(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

C26H24INO4 — CID 11838030

IUPAC(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESCCCCOc1c(I)cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc1OCC
InChIInChI=1S/C26H24INO4/c1-3-5-13-31-24-21(27)14-17(16-23(24)30-4-2)15-22-26(29)32-25(28-22)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,14-16H,3-5,13H2,1-2H3/b22-15-
InChIKeyWLJPRYUSUMBEQA-JCMHNJIXSA-N
MW541.39 g/mol
LogP6.37
Rot. Bonds8

About (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (PubChem CID 11838030) has the molecular formula C26H24INO4 and a molecular weight of 541.39 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
PubChem CID11838030
Molecular FormulaC26H24INO4
Molecular Weight541.39 g/mol
Exact Mass541.08
IUPAC Name(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESCCCCOc1c(I)cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc1OCC
InChIInChI=1S/C26H24INO4/c1-3-5-13-31-24-21(27)14-17(16-23(24)30-4-2)15-22-26(29)32-25(28-22)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,14-16H,3-5,13H2,1-2H3/b22-15-
InChIKeyWLJPRYUSUMBEQA-JCMHNJIXSA-N
XLogP6.37
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(4Z)-4-[(4-butoxyphenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 18527818
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668137
2-naphthalen-1-yl-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3964157
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668963
(4Z)-2-(2-chlorophenyl)-4-[[3-ethoxy-5-iodo-4-(2-methylprop-2-enoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19664233
(4Z)-2-(2-fluorophenyl)-4-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19668819
(4Z)-4-[(3,5-diiodo-4-propoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668795
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665668
(4Z)-2-(2-chloro-5-iodophenyl)-4-[[3-ethoxy-5-iodo-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19673789
(4Z)-4-[[3-ethoxy-5-iodo-4-(2-phenylethoxy)phenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19666078
(4Z)-4-[[3-ethoxy-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669016
[2-ethoxy-6-iodo-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 5125330

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (CID 11838030) is (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is CCCCOc1c(I)cc(/C=C2\N=C(c3cccc4ccccc34)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The InChIKey is WLJPRYUSUMBEQA-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H24INO4/c1-3-5-13-31-24-21(27)14-17(16-23(24)30-4-2)15-22-26(29)32-25(28-22)20-12-8-10-18-9-6-7-11-19(18)20/h6-12,14-16H,3-5,13H2,1-2H3/b22-15-.
What are the key properties of (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
(4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one has a molecular weight of 541.39 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butoxy-3-ethoxy-5-iodophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is sourced from PubChem (CID 11838030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).