(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol

C12H15IO3 — CID 56651391

IUPAC(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
SMILESCOc1ccc(COC[C@@H](O)/C=C/I)cc1
InChIInChI=1S/C12H15IO3/c1-15-12-4-2-10(3-5-12)8-16-9-11(14)6-7-13/h2-7,11,14H,8-9H2,1H3/b7-6+/t11-/m0/s1
InChIKeySOBFWQOKUVAABJ-MLRMMBSGSA-N
MW334.15 g/mol
LogP2.52
Rot. Bonds6

About (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol

(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol (PubChem CID 56651391) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol.

Molecular Properties

Compound Name(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
PubChem CID56651391
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Name(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol
SMILESCOc1ccc(COC[C@@H](O)/C=C/I)cc1
InChIInChI=1S/C12H15IO3/c1-15-12-4-2-10(3-5-12)8-16-9-11(14)6-7-13/h2-7,11,14H,8-9H2,1H3/b7-6+/t11-/m0/s1
InChIKeySOBFWQOKUVAABJ-MLRMMBSGSA-N
XLogP2.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
1-methoxy-4-[[(2R)-2-methylpent-3-enoxy]methyl]benzene
CID 71377965
1-[[(Z)-3-iodoprop-2-enoxy]methyl]-4-methoxybenzene
CID 57408009
2,2,2-trichloro-N-[(2S,5R)-5-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyhex-3-en-2-yl]acetamide
CID 177419114
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213
4-[(4-methoxyphenyl)methoxy]butane-1,3-diol
CID 44629983
(2R)-1-[(4-methoxyphenyl)methoxy]-2-methylhexan-3-one
CID 101074117
1-methoxy-4-[[(2S)-2-methylhexa-3,5-dienoxy]methyl]benzene
CID 91404007
(Z)-5-[(4-methoxyphenyl)methoxy]-4-methylpent-2-enal
CID 10657341
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(E,4R)-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpent-2-en-1-ol
CID 11010385
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712

Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol?
The IUPAC name of (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol (CID 56651391) is (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol.
What is the SMILES notation for (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol?
The canonical SMILES for (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol is COc1ccc(COC[C@@H](O)/C=C/I)cc1.
What is the InChIKey of (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol?
The InChIKey is SOBFWQOKUVAABJ-MLRMMBSGSA-N. The full InChI is InChI=1S/C12H15IO3/c1-15-12-4-2-10(3-5-12)8-16-9-11(14)6-7-13/h2-7,11,14H,8-9H2,1H3/b7-6+/t11-/m0/s1.
What are the key properties of (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol?
(E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol has a molecular weight of 334.15 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-iodo-1-[(4-methoxyphenyl)methoxy]but-3-en-2-ol is sourced from PubChem (CID 56651391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).