carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene

C15H16F3IO3 — CID 157263816

IUPACcarbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene
SMILESCC/C=C/CCCOc1cc(C(F)(F)F)ccc1I.O=C=O
InChIInChI=1S/C14H16F3IO.CO2/c1-2-3-4-5-6-9-19-13-10-11(14(15,16)17)7-8-12(13)18;2-1-3/h3-4,7-8,10H,2,5-6,9H2,1H3;/b4-3+;
InChIKeyAXTPBDBHEBGTRY-BJILWQEISA-N
MW428.19 g/mol
LogP4.85
Rot. Bonds6

About carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene

carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene (PubChem CID 157263816) has the molecular formula C15H16F3IO3 and a molecular weight of 428.19 g/mol. Its IUPAC name is carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Namecarbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene
PubChem CID157263816
Molecular FormulaC15H16F3IO3
Molecular Weight428.19 g/mol
Exact Mass428.01
IUPAC Namecarbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene
SMILESCC/C=C/CCCOc1cc(C(F)(F)F)ccc1I.O=C=O
InChIInChI=1S/C14H16F3IO.CO2/c1-2-3-4-5-6-9-19-13-10-11(14(15,16)17)7-8-12(13)18;2-1-3/h3-4,7-8,10H,2,5-6,9H2,1H3;/b4-3+;
InChIKeyAXTPBDBHEBGTRY-BJILWQEISA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.19
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hept-4-enoxy-1-iodo-4-(trifluoromethyl)benzene
CID 76747631
2-ethoxy-1-iodo-4-(trifluoromethyl)benzene
CID 164892007
1-ethoxy-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 170999647
2-(ethoxymethoxy)-4-(trifluoromethyl)benzaldehyde
CID 86680838
4-ethyl-1-iodo-2-(2,2,2-trifluoroethoxy)benzene
CID 143778642
3-[2-propoxy-4-(trifluoromethyl)phenoxy]benzonitrile
CID 175763417
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 73108303
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[2-iodo-5-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 166641771
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
CID 169352505
2-(3-ethoxy-4-iodophenyl)-2-methylpropan-1-ol
CID 67244628
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene?
The IUPAC name of carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene (CID 157263816) is carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene.
What is the SMILES notation for carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene?
The canonical SMILES for carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene is CC/C=C/CCCOc1cc(C(F)(F)F)ccc1I.O=C=O.
What is the InChIKey of carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene?
The InChIKey is AXTPBDBHEBGTRY-BJILWQEISA-N. The full InChI is InChI=1S/C14H16F3IO.CO2/c1-2-3-4-5-6-9-19-13-10-11(14(15,16)17)7-8-12(13)18;2-1-3/h3-4,7-8,10H,2,5-6,9H2,1H3;/b4-3+;.
What are the key properties of carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene?
carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene has a molecular weight of 428.19 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[(E)-hept-4-enoxy]-1-iodo-4-(trifluoromethyl)benzene is sourced from PubChem (CID 157263816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).