1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione

C15H17IO3 — CID 66927092

IUPAC1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C2(I)CCCC2)cc1
InChIInChI=1S/C15H17IO3/c1-19-12-6-4-11(5-7-12)13(17)10-14(18)15(16)8-2-3-9-15/h4-7H,2-3,8-10H2,1H3
InChIKeyRCBNHRUGURUETA-UHFFFAOYSA-N
MW372.20 g/mol
LogP3.58
Rot. Bonds5

About 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione

1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 66927092) has the molecular formula C15H17IO3 and a molecular weight of 372.20 g/mol. Its IUPAC name is 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID66927092
Molecular FormulaC15H17IO3
Molecular Weight372.20 g/mol
Exact Mass372.02
IUPAC Name1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)C2(I)CCCC2)cc1
InChIInChI=1S/C15H17IO3/c1-19-12-6-4-11(5-7-12)13(17)10-14(18)15(16)8-2-3-9-15/h4-7H,2-3,8-10H2,1H3
InChIKeyRCBNHRUGURUETA-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-4-methoxybenzamide;hydrochloride
CID 119566284
3-(4-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 165177985
2-[[1-(dimethylamino)cyclohexyl]methylamino]-1-(4-methoxyphenyl)ethanone
CID 110825746
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
2-(cycloheptylamino)-1-(4-methoxyphenyl)ethanone
CID 2404150
4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
CID 2782518
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
2-[1-[(4-methoxybenzoyl)amino]cyclopentyl]acetic acid
CID 64670427
3-cyclohexyl-3-iodo-1-(4-methoxyphenyl)propan-1-one
CID 22934298
(4Z)-6-methoxy-1-(4-methoxyphenyl)-3-methylidenehepta-4,6-dien-1-one
CID 143872920

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione (CID 66927092) is 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)CC(=O)C2(I)CCCC2)cc1.
What is the InChIKey of 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is RCBNHRUGURUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IO3/c1-19-12-6-4-11(5-7-12)13(17)10-14(18)15(16)8-2-3-9-15/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione?
1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 372.20 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodocyclopentyl)-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 66927092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).