3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone

C17H15IO3 — CID 63709913

IUPAC3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone
SMILESCOc1ccc(I)cc1C(=O)C1CCOc2ccccc21
InChIInChI=1S/C17H15IO3/c1-20-15-7-6-11(18)10-14(15)17(19)13-8-9-21-16-5-3-2-4-12(13)16/h2-7,10,13H,8-9H2,1H3
InChIKeyGMILMBOLVUHASZ-UHFFFAOYSA-N
MW394.21 g/mol
LogP4.05
Rot. Bonds3

About 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone

3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone (PubChem CID 63709913) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone
PubChem CID63709913
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Name3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone
SMILESCOc1ccc(I)cc1C(=O)C1CCOc2ccccc21
InChIInChI=1S/C17H15IO3/c1-20-15-7-6-11(18)10-14(15)17(19)13-8-9-21-16-5-3-2-4-12(13)16/h2-7,10,13H,8-9H2,1H3
InChIKeyGMILMBOLVUHASZ-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.05
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

3,4-dihydro-2H-chromen-4-yl-(2-methoxy-5-methylphenyl)methanone
CID 63709183
3,4-dihydro-2H-chromen-4-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 63708813
cyclopropyl-(5-iodo-2-methoxyphenyl)methanone
CID 43161691
(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 63708637
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648760
3,4-dihydro-2H-chromen-4-yl-(5-methylthiophen-3-yl)methanone
CID 65407582
3,4-dihydro-2H-chromen-4-yl 5-ethenyl-2-methoxybenzoate
CID 170048859
1,3-benzodioxol-5-yl(3,4-dihydro-2H-chromen-4-yl)methanone
CID 63709213
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
N-(3,4-dihydro-2H-chromen-4-yl)-2-methoxy-5-nitrobenzamide
CID 18115291
(5-iodo-2-methoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64866160
(4-bromo-3-chloro-2-fluorophenyl)-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 106761804

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone (CID 63709913) is 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone is COc1ccc(I)cc1C(=O)C1CCOc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone?
The InChIKey is GMILMBOLVUHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO3/c1-20-15-7-6-11(18)10-14(15)17(19)13-8-9-21-16-5-3-2-4-12(13)16/h2-7,10,13H,8-9H2,1H3.
What are the key properties of 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone?
3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone has a molecular weight of 394.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-4-yl-(5-iodo-2-methoxyphenyl)methanone is sourced from PubChem (CID 63709913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).