7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene

C13H17IO3 — CID 143499870

IUPAC7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene
SMILESCOCCOc1cc(CI)cc2c1CCCO2
InChIInChI=1S/C13H17IO3/c1-15-5-6-17-13-8-10(9-14)7-12-11(13)3-2-4-16-12/h7-8H,2-6,9H2,1H3
InChIKeyGHACJLHJDJAQKX-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.97
Rot. Bonds5

About 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene

7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene (PubChem CID 143499870) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene
PubChem CID143499870
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene
SMILESCOCCOc1cc(CI)cc2c1CCCO2
InChIInChI=1S/C13H17IO3/c1-15-5-6-17-13-8-10(9-14)7-12-11(13)3-2-4-16-12/h7-8H,2-6,9H2,1H3
InChIKeyGHACJLHJDJAQKX-UHFFFAOYSA-N
XLogP2.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene?
The IUPAC name of 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene (CID 143499870) is 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene?
The canonical SMILES for 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene is COCCOc1cc(CI)cc2c1CCCO2.
What is the InChIKey of 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene?
The InChIKey is GHACJLHJDJAQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3/c1-15-5-6-17-13-8-10(9-14)7-12-11(13)3-2-4-16-12/h7-8H,2-6,9H2,1H3.
What are the key properties of 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene?
7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene has a molecular weight of 348.18 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(iodomethyl)-5-(2-methoxyethoxy)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 143499870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).