(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol

C21H25FO3 — CID 134243279

IUPAC(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
SMILESC=C[C@H](O)[C@@H](Cc1ccc(F)cc1)C(C)OCc1ccc(OC)cc1
InChIInChI=1S/C21H25FO3/c1-4-21(23)20(13-16-5-9-18(22)10-6-16)15(2)25-14-17-7-11-19(24-3)12-8-17/h4-12,15,20-21,23H,1,13-14H2,2-3H3/t15?,20-,21-/m0/s1
InChIKeyBHXOQGTYZVJOSK-LBTAZEDMSA-N
MW344.43 g/mol
LogP4.15
Rot. Bonds9

About (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol

(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol (PubChem CID 134243279) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
PubChem CID134243279
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
SMILESC=C[C@H](O)[C@@H](Cc1ccc(F)cc1)C(C)OCc1ccc(OC)cc1
InChIInChI=1S/C21H25FO3/c1-4-21(23)20(13-16-5-9-18(22)10-6-16)15(2)25-14-17-7-11-19(24-3)12-8-17/h4-12,15,20-21,23H,1,13-14H2,2-3H3/t15?,20-,21-/m0/s1
InChIKeyBHXOQGTYZVJOSK-LBTAZEDMSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675
1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene
CID 118644093
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
1-[[(2S,3S)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene
CID 118644132
1-[[(2S,3R)-3-[(1R)-1-(2,2-diethoxyethoxy)prop-2-enyl]heptan-2-yl]oxymethyl]-4-methoxybenzene
CID 118644137
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
N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115916812
(1S)-1-[(4-methoxyphenyl)methoxy]-2,2-dimethylpent-4-en-1-ol
CID 140533860
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
The IUPAC name of (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol (CID 134243279) is (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol.
What is the SMILES notation for (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
The canonical SMILES for (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol is C=C[C@H](O)[C@@H](Cc1ccc(F)cc1)C(C)OCc1ccc(OC)cc1.
What is the InChIKey of (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
The InChIKey is BHXOQGTYZVJOSK-LBTAZEDMSA-N. The full InChI is InChI=1S/C21H25FO3/c1-4-21(23)20(13-16-5-9-18(22)10-6-16)15(2)25-14-17-7-11-19(24-3)12-8-17/h4-12,15,20-21,23H,1,13-14H2,2-3H3/t15?,20-,21-/m0/s1.
What are the key properties of (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol?
(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol has a molecular weight of 344.43 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol is sourced from PubChem (CID 134243279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).