[5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol

C30H43FO5 — CID 153465189

IUPAC[5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OCC3(CO)COC(C)(C)OC3)cc2)cc1F
InChIInChI=1S/C30H43FO5/c1-4-5-6-7-8-9-10-11-18-33-28-17-14-25(19-27(28)31)24-12-15-26(16-13-24)34-21-30(20-32)22-35-29(2,3)36-23-30/h12-17,19,32H,4-11,18,20-23H2,1-3H3
InChIKeyLYSWFLSSNCFXHV-UHFFFAOYSA-N
MW502.67 g/mol
LogP7.15
Rot. Bonds15

About [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol

[5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol (PubChem CID 153465189) has the molecular formula C30H43FO5 and a molecular weight of 502.67 g/mol. Its IUPAC name is [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol.

Molecular Properties

Compound Name[5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol
PubChem CID153465189
Molecular FormulaC30H43FO5
Molecular Weight502.67 g/mol
Exact Mass502.31
IUPAC Name[5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OCC3(CO)COC(C)(C)OC3)cc2)cc1F
InChIInChI=1S/C30H43FO5/c1-4-5-6-7-8-9-10-11-18-33-28-17-14-25(19-27(28)31)24-12-15-26(16-13-24)34-21-30(20-32)22-35-29(2,3)36-23-30/h12-17,19,32H,4-11,18,20-23H2,1-3H3
InChIKeyLYSWFLSSNCFXHV-UHFFFAOYSA-N
XLogP7.15
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.67
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol with MolForge

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Related Compounds

2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
2-fluoro-4-(3-fluorophenyl)-1-hexoxybenzene
CID 57117774
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
2-[(4-butoxyphenoxy)methyl]-2-methyloxirane
CID 88976986
[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
CID 59933324
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol?
The IUPAC name of [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol (CID 153465189) is [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol.
What is the SMILES notation for [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol?
The canonical SMILES for [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol is CCCCCCCCCCOc1ccc(-c2ccc(OCC3(CO)COC(C)(C)OC3)cc2)cc1F.
What is the InChIKey of [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol?
The InChIKey is LYSWFLSSNCFXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FO5/c1-4-5-6-7-8-9-10-11-18-33-28-17-14-25(19-27(28)31)24-12-15-26(16-13-24)34-21-30(20-32)22-35-29(2,3)36-23-30/h12-17,19,32H,4-11,18,20-23H2,1-3H3.
What are the key properties of [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol?
[5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol has a molecular weight of 502.67 g/mol, XLogP of 7.15, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-decoxy-3-fluorophenyl)phenoxy]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]methanol is sourced from PubChem (CID 153465189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).