1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene

C16H20F3IO2 — CID 132503968

IUPAC1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene
SMILESCOc1ccc(COC(C/C=C(/I)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C16H20F3IO2/c1-11(2)14(8-9-15(20)16(17,18)19)22-10-12-4-6-13(21-3)7-5-12/h4-7,9,11,14H,8,10H2,1-3H3/b15-9+
InChIKeyYIDXTXXODYCSBX-OQLLNIDSSA-N
MW428.23 g/mol
LogP5.51
Rot. Bonds7

About 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene

1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene (PubChem CID 132503968) has the molecular formula C16H20F3IO2 and a molecular weight of 428.23 g/mol. Its IUPAC name is 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene
PubChem CID132503968
Molecular FormulaC16H20F3IO2
Molecular Weight428.23 g/mol
Exact Mass428.05
IUPAC Name1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene
SMILESCOc1ccc(COC(C/C=C(/I)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C16H20F3IO2/c1-11(2)14(8-9-15(20)16(17,18)19)22-10-12-4-6-13(21-3)7-5-12/h4-7,9,11,14H,8,10H2,1-3H3/b15-9+
InChIKeyYIDXTXXODYCSBX-OQLLNIDSSA-N
XLogP5.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.23
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-1-iodo-3-methylbutan-2-yl]oxymethyl]-4-methoxybenzene
CID 101441058
(2S,3S,4S)-2,3-bis[(4-methoxyphenyl)methoxy]pentane-1,4-diol
CID 121460426
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(4R,5S,8S)-8-[(E,2R,3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,8-dimethylnon-4-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxocan-2-one
CID 24879792
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
(E,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-en-1-ol
CID 56926948
1-[[(3S)-4,4-dimethylpent-1-en-3-yl]oxymethyl]-4-methoxybenzene
CID 173117366
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
1-methoxy-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene
CID 135080500

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene?
The IUPAC name of 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene (CID 132503968) is 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene is COc1ccc(COC(C/C=C(/I)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene?
The InChIKey is YIDXTXXODYCSBX-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H20F3IO2/c1-11(2)14(8-9-15(20)16(17,18)19)22-10-12-4-6-13(21-3)7-5-12/h4-7,9,11,14H,8,10H2,1-3H3/b15-9+.
What are the key properties of 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene?
1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene has a molecular weight of 428.23 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(E)-7,7,7-trifluoro-6-iodo-2-methylhept-5-en-3-yl]oxymethyl]benzene is sourced from PubChem (CID 132503968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).