1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene

C28H41FO6 — CID 118644093

IUPAC1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene
SMILESCCOC(CO[C@H](CCOC)[C@H](Cc1ccc(F)cc1)[C@H](C)OCc1ccc(OC)cc1)OCC
InChIInChI=1S/C28H41FO6/c1-6-32-28(33-7-2)20-35-27(16-17-30-4)26(18-22-8-12-24(29)13-9-22)21(3)34-19-23-10-14-25(31-5)15-11-23/h8-15,21,26-28H,6-7,16-20H2,1-5H3/t21-,26+,27+/m0/s1
InChIKeyGNWBMFXYKHRQPE-GCCWUPBUSA-N
MW492.63 g/mol
LogP5.42
Rot. Bonds18

About 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene

1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene (PubChem CID 118644093) has the molecular formula C28H41FO6 and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene
PubChem CID118644093
Molecular FormulaC28H41FO6
Molecular Weight492.63 g/mol
Exact Mass492.29
IUPAC Name1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene
SMILESCCOC(CO[C@H](CCOC)[C@H](Cc1ccc(F)cc1)[C@H](C)OCc1ccc(OC)cc1)OCC
InChIInChI=1S/C28H41FO6/c1-6-32-28(33-7-2)20-35-27(16-17-30-4)26(18-22-8-12-24(29)13-9-22)21(3)34-19-23-10-14-25(31-5)15-11-23/h8-15,21,26-28H,6-7,16-20H2,1-5H3/t21-,26+,27+/m0/s1
InChIKeyGNWBMFXYKHRQPE-GCCWUPBUSA-N
XLogP5.42
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 134243279
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
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675
difluoromethane;1-fluoro-4-methoxybenzene
CID 157211198
1-[(2S,3R,4S)-4-butoxy-2-(2-methoxyethyl)-3-phenoxypentyl]-4-fluorobenzene
CID 121466013
1-[2-(bromomethyl)-5-methoxy-3-methylpentyl]-4-fluorobenzene
CID 116500323
N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115916812
1-(2,3-diethoxy-3-methoxypropyl)-4-methoxybenzene
CID 19891142
1-(1-bromoethoxymethyl)-4-methoxybenzene
CID 56989997
1-(2-diethoxyphosphorylpropyl)-4-methoxybenzene
CID 102580264
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene (CID 118644093) is 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene is CCOC(CO[C@H](CCOC)[C@H](Cc1ccc(F)cc1)[C@H](C)OCc1ccc(OC)cc1)OCC.
What is the InChIKey of 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene?
The InChIKey is GNWBMFXYKHRQPE-GCCWUPBUSA-N. The full InChI is InChI=1S/C28H41FO6/c1-6-32-28(33-7-2)20-35-27(16-17-30-4)26(18-22-8-12-24(29)13-9-22)21(3)34-19-23-10-14-25(31-5)15-11-23/h8-15,21,26-28H,6-7,16-20H2,1-5H3/t21-,26+,27+/m0/s1.
What are the key properties of 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene?
1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene has a molecular weight of 492.63 g/mol, XLogP of 5.42, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R,4R)-4-(2,2-diethoxyethoxy)-3-[(4-fluorophenyl)methyl]-6-methoxyhexan-2-yl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 118644093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).