3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one

C22H17IO3 — CID 23727727

IUPAC3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
SMILESCOc1ccc(C2=C(I)c3cc(OC)ccc3C23C=CC(=O)C=C3)cc1
InChIInChI=1S/C22H17IO3/c1-25-16-5-3-14(4-6-16)20-21(23)18-13-17(26-2)7-8-19(18)22(20)11-9-15(24)10-12-22/h3-13H,1-2H3
InChIKeyFWFJICUDRRPFJX-UHFFFAOYSA-N
MW456.28 g/mol
LogP4.95
Rot. Bonds3

About 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one

3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one (PubChem CID 23727727) has the molecular formula C22H17IO3 and a molecular weight of 456.28 g/mol. Its IUPAC name is 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one.

Molecular Properties

Compound Name3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
PubChem CID23727727
Molecular FormulaC22H17IO3
Molecular Weight456.28 g/mol
Exact Mass456.02
IUPAC Name3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
SMILESCOc1ccc(C2=C(I)c3cc(OC)ccc3C23C=CC(=O)C=C3)cc1
InChIInChI=1S/C22H17IO3/c1-25-16-5-3-14(4-6-16)20-21(23)18-13-17(26-2)7-8-19(18)22(20)11-9-15(24)10-12-22/h3-13H,1-2H3
InChIKeyFWFJICUDRRPFJX-UHFFFAOYSA-N
XLogP4.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3'-iodo-5'-methoxy-2'-[5-methoxy-2-(4-methoxyphenyl)phenyl]spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one
CID 23727760
1,5-dimethoxy-1-methylspiro[2H-indene-3,4'-cyclohexa-2,5-diene]-1'-one
CID 10635749
6-methoxyanthracene-1,4-dione
CID 70804223
3-(2,4-dimethoxyphenyl)-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122187196
6-methoxy-3,3-dimethyl-2-nitroso-2H-inden-1-one
CID 91565922
2-hydroxy-5-methoxyindene-1,3-dione
CID 139638113
3'-(2-methoxyphenyl)-2'-(trifluoromethyl)spiro[cyclohexa-2,5-diene-4,4'-naphthalene]-1,1'-dione
CID 164844262
methyl 5-methoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 16639026
7-methoxy-1-(4-methoxyphenyl)-3,4-dihydronaphthalene-2-carbaldehyde
CID 71817023
4-iodo-7-methoxy-3,3-dimethyl-2H-cyclopenta[a]indene
CID 102100246
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
2-iodo-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 11266614

Frequently Asked Questions

What is the IUPAC name of 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
The IUPAC name of 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one (CID 23727727) is 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one.
What is the SMILES notation for 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
The canonical SMILES for 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one is COc1ccc(C2=C(I)c3cc(OC)ccc3C23C=CC(=O)C=C3)cc1.
What is the InChIKey of 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
The InChIKey is FWFJICUDRRPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17IO3/c1-25-16-5-3-14(4-6-16)20-21(23)18-13-17(26-2)7-8-19(18)22(20)11-9-15(24)10-12-22/h3-13H,1-2H3.
What are the key properties of 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one?
3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one has a molecular weight of 456.28 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-iodo-5'-methoxy-2'-(4-methoxyphenyl)spiro[cyclohexa-2,5-diene-4,1'-indene]-1-one is sourced from PubChem (CID 23727727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).