3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one

C12H10ClIO3 — CID 139257513

IUPAC3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one
SMILESCOc1ccc(C2(C)OC(=O)C(Cl)=C2I)cc1
InChIInChI=1S/C12H10ClIO3/c1-12(10(14)9(13)11(15)17-12)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3
InChIKeyNCOCTWKVRWMCQK-UHFFFAOYSA-N
MW364.57 g/mol
LogP3.35
Rot. Bonds2

About 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one

3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one (PubChem CID 139257513) has the molecular formula C12H10ClIO3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one
PubChem CID139257513
Molecular FormulaC12H10ClIO3
Molecular Weight364.57 g/mol
Exact Mass363.94
IUPAC Name3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one
SMILESCOc1ccc(C2(C)OC(=O)C(Cl)=C2I)cc1
InChIInChI=1S/C12H10ClIO3/c1-12(10(14)9(13)11(15)17-12)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3
InChIKeyNCOCTWKVRWMCQK-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-3,4-diiodo-5-methylfuran-2-one
CID 139257536
2-benzyl-4-(4-methoxyphenyl)-4-methyloxazetidin-3-one
CID 14787819
(4S)-5,5-bis(4-methoxyphenyl)-4-methyloxolan-2-one
CID 102142146
2,2-bis(4-methoxyphenyl)-3,1-benzoxaselenin-4-one
CID 10251803
2-(4-methoxyphenyl)-2-methyl-3-oxido-1,3-oxazol-3-ium-5-one
CID 10242609
4-chloro-5-(4-methoxyphenyl)furan-2,3-dione
CID 13308165
2,3,5-trichloro-6-(4-methoxyphenoxy)cyclohexa-2,5-diene-1,4-dione
CID 10404609
3-(benzylamino)-6-(4-methoxyphenyl)-6-methyloxane-2,5-dione
CID 10664808
1-ethenyl-4-methoxybenzene;3,4,5,6-tetrachlorocyclohexa-3,5-diene-1,2-dione
CID 139092302
4-bromo-N-[3-hydroxy-5-(4-methoxyphenyl)-5-methyl-4-oxofuran-2-yl]butanamide
CID 140834265
2-(4-methoxyphenyl)-2-phenylindene-1,3-dione
CID 10664026
methyl (2R)-2-(4-methoxyphenyl)-2,3-dimethyl-5-oxooxolane-3-carboxylate
CID 102364682

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one?
The IUPAC name of 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one (CID 139257513) is 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one.
What is the SMILES notation for 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one?
The canonical SMILES for 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one is COc1ccc(C2(C)OC(=O)C(Cl)=C2I)cc1.
What is the InChIKey of 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one?
The InChIKey is NCOCTWKVRWMCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClIO3/c1-12(10(14)9(13)11(15)17-12)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3.
What are the key properties of 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one?
3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one has a molecular weight of 364.57 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-5-(4-methoxyphenyl)-5-methylfuran-2-one is sourced from PubChem (CID 139257513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).