3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene

C15H23IO7 — CID 54315298

IUPAC3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene
SMILESCOCOc1cc(OC)c(OCOC)c(OCCCI)c1OC
InChIInChI=1S/C15H23IO7/c1-17-9-22-12-8-11(19-3)14(23-10-18-2)15(13(12)20-4)21-7-5-6-16/h8H,5-7,9-10H2,1-4H3
InChIKeySNSREALTROELKC-UHFFFAOYSA-N
MW442.25 g/mol
LogP2.87
Rot. Bonds12

About 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene

3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene (PubChem CID 54315298) has the molecular formula C15H23IO7 and a molecular weight of 442.25 g/mol. Its IUPAC name is 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene.

Molecular Properties

Compound Name3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene
PubChem CID54315298
Molecular FormulaC15H23IO7
Molecular Weight442.25 g/mol
Exact Mass442.05
IUPAC Name3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene
SMILESCOCOc1cc(OC)c(OCOC)c(OCCCI)c1OC
InChIInChI=1S/C15H23IO7/c1-17-9-22-12-8-11(19-3)14(23-10-18-2)15(13(12)20-4)21-7-5-6-16/h8H,5-7,9-10H2,1-4H3
InChIKeySNSREALTROELKC-UHFFFAOYSA-N
XLogP2.87
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3,4-trimethoxy-2,5-bis(methoxymethoxy)benzene
CID 56613855
3-chloro-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene
CID 56613923
1,4-dimethoxy-2,5-bis(methoxymethoxy)-3-non-4-ynylbenzene
CID 19757192
1,2,3-trimethoxy-5-[2-[4-methoxy-2,3-bis(methoxymethoxy)phenyl]ethyl]benzene
CID 11373561
5-(3-iodopropyl)-1,2,3-trimethoxybenzene
CID 10640570
5-(chloromethyl)-1,3-dimethoxy-2-(methoxymethoxy)benzene
CID 65364393
1-[5-[2,5-dimethoxy-3,6-bis(methoxymethoxy)phenyl]pentyl]-2,5-dimethoxy-3,6-bis(methoxymethoxy)-4-non-4-ynylbenzene
CID 19757153
CID 88968963
CID 88968963
1,2,3,4,5-pentapropoxybenzene
CID 91365553
5-bromo-1-fluoro-3-methoxy-2-(methoxymethoxy)benzene
CID 164894429
2-iodo-1-methoxy-3-(methoxymethoxy)-5-methylbenzene
CID 164886491
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]propan-2-amine
CID 65364643

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene?
The IUPAC name of 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene (CID 54315298) is 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene.
What is the SMILES notation for 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene?
The canonical SMILES for 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene is COCOc1cc(OC)c(OCOC)c(OCCCI)c1OC.
What is the InChIKey of 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene?
The InChIKey is SNSREALTROELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23IO7/c1-17-9-22-12-8-11(19-3)14(23-10-18-2)15(13(12)20-4)21-7-5-6-16/h8H,5-7,9-10H2,1-4H3.
What are the key properties of 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene?
3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene has a molecular weight of 442.25 g/mol, XLogP of 2.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodopropoxy)-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene is sourced from PubChem (CID 54315298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).