1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione

C15H19IO3 — CID 21348780

IUPAC1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione
SMILESCCCOc1c(C)cc(C(=O)CCC(C)=O)cc1I
InChIInChI=1S/C15H19IO3/c1-4-7-19-15-10(2)8-12(9-13(15)16)14(18)6-5-11(3)17/h8-9H,4-7H2,1-3H3
InChIKeyUVKJTSXRKZMPLV-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.94
Rot. Bonds7

About 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione

1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione (PubChem CID 21348780) has the molecular formula C15H19IO3 and a molecular weight of 374.22 g/mol. Its IUPAC name is 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione
PubChem CID21348780
Molecular FormulaC15H19IO3
Molecular Weight374.22 g/mol
Exact Mass374.04
IUPAC Name1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione
SMILESCCCOc1c(C)cc(C(=O)CCC(C)=O)cc1I
InChIInChI=1S/C15H19IO3/c1-4-7-19-15-10(2)8-12(9-13(15)16)14(18)6-5-11(3)17/h8-9H,4-7H2,1-3H3
InChIKeyUVKJTSXRKZMPLV-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione?
The IUPAC name of 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione (CID 21348780) is 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione is CCCOc1c(C)cc(C(=O)CCC(C)=O)cc1I.
What is the InChIKey of 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione?
The InChIKey is UVKJTSXRKZMPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO3/c1-4-7-19-15-10(2)8-12(9-13(15)16)14(18)6-5-11(3)17/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione?
1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione has a molecular weight of 374.22 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-5-methyl-4-propoxyphenyl)pentane-1,4-dione is sourced from PubChem (CID 21348780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).