5-(3-iodopropyl)-1,2,3-trimethoxybenzene

C12H17IO3 — CID 10640570

IUPAC5-(3-iodopropyl)-1,2,3-trimethoxybenzene
SMILESCOc1cc(CCCI)cc(OC)c1OC
InChIInChI=1S/C12H17IO3/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h7-8H,4-6H2,1-3H3
InChIKeyYZJPHEIDTXYDSE-UHFFFAOYSA-N
MW336.17 g/mol
LogP3.08
Rot. Bonds6

About 5-(3-iodopropyl)-1,2,3-trimethoxybenzene

5-(3-iodopropyl)-1,2,3-trimethoxybenzene (PubChem CID 10640570) has the molecular formula C12H17IO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is 5-(3-iodopropyl)-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-(3-iodopropyl)-1,2,3-trimethoxybenzene
PubChem CID10640570
Molecular FormulaC12H17IO3
Molecular Weight336.17 g/mol
Exact Mass336.02
IUPAC Name5-(3-iodopropyl)-1,2,3-trimethoxybenzene
SMILESCOc1cc(CCCI)cc(OC)c1OC
InChIInChI=1S/C12H17IO3/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h7-8H,4-6H2,1-3H3
InChIKeyYZJPHEIDTXYDSE-UHFFFAOYSA-N
XLogP3.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(10-bromodecyl)-1,2,3-trimethoxybenzene
CID 156501832
2-(3,4,5-trimethoxyphenyl)ethylazanium
CID 6918993
2-(3,4,5-trimethoxyphenyl)ethylsilane
CID 175460216
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
1,2,3-trimethoxy-5-(3-methylbut-3-enyl)benzene
CID 146002715
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
(E)-6-(3,4,5-trimethoxyphenyl)hex-2-enal
CID 167549792
2-[3-(3,4,5-trimethoxyphenyl)propyl]naphthalene
CID 44609839
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541

Frequently Asked Questions

What is the IUPAC name of 5-(3-iodopropyl)-1,2,3-trimethoxybenzene?
The IUPAC name of 5-(3-iodopropyl)-1,2,3-trimethoxybenzene (CID 10640570) is 5-(3-iodopropyl)-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-(3-iodopropyl)-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-(3-iodopropyl)-1,2,3-trimethoxybenzene is COc1cc(CCCI)cc(OC)c1OC.
What is the InChIKey of 5-(3-iodopropyl)-1,2,3-trimethoxybenzene?
The InChIKey is YZJPHEIDTXYDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO3/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(3-iodopropyl)-1,2,3-trimethoxybenzene?
5-(3-iodopropyl)-1,2,3-trimethoxybenzene has a molecular weight of 336.17 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodopropyl)-1,2,3-trimethoxybenzene is sourced from PubChem (CID 10640570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).