(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one

C14H7ClINO3 — CID 1126451

IUPAC(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1ccco1
InChIInChI=1S/C14H7ClINO3/c15-11-4-3-8(16)6-10(11)13-17-12(14(18)20-13)7-9-2-1-5-19-9/h1-7H/b12-7+
InChIKeyNWBZHAWDUPMYQP-KPKJPENVSA-N
MW399.57 g/mol
LogP3.88
Rot. Bonds2

About (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one

(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 1126451) has the molecular formula C14H7ClINO3 and a molecular weight of 399.57 g/mol. Its IUPAC name is (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
PubChem CID1126451
Molecular FormulaC14H7ClINO3
Molecular Weight399.57 g/mol
Exact Mass398.92
IUPAC Name(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
SMILESO=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1ccco1
InChIInChI=1S/C14H7ClINO3/c15-11-4-3-8(16)6-10(11)13-17-12(14(18)20-13)7-9-2-1-5-19-9/h1-7H/b12-7+
InChIKeyNWBZHAWDUPMYQP-KPKJPENVSA-N
XLogP3.88
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 53.88
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

2-(2-chloro-5-iodophenyl)-4-[(5-iodofuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 3095638
2-(2-chloro-5-iodophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 3095641
(4Z)-2-(2-chloro-5-iodophenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 19673559
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561
(4Z)-2-(2-chloro-4-nitrophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520150
2-(2-chloro-5-iodophenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 3357528
(4E)-2-(5-chloro-2-methoxyphenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 6520824
(4Z)-2-(4-chloro-2-pyridinyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 9052520
(4Z)-2-(2-chloro-5-iodophenyl)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19673596
2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
CID 3095622
methyl 4-[(Z)-[2-(2-chloro-5-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 1041307
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one (CID 1126451) is (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/c1ccco1.
What is the InChIKey of (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is NWBZHAWDUPMYQP-KPKJPENVSA-N. The full InChI is InChI=1S/C14H7ClINO3/c15-11-4-3-8(16)6-10(11)13-17-12(14(18)20-13)7-9-2-1-5-19-9/h1-7H/b12-7+.
What are the key properties of (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one?
(4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 399.57 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chloro-5-iodophenyl)-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 1126451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).