3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol

C29H36FO4P — CID 156844318

IUPAC3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol
SMILESCCOP(C)(=O)CCc1cccc(OCc2ccc(-c3cc(O)ccc3F)c(CC(C)(C)C)c2)c1
InChIInChI=1S/C29H36FO4P/c1-6-34-35(5,32)15-14-21-8-7-9-25(17-21)33-20-22-10-12-26(23(16-22)19-29(2,3)4)27-18-24(31)11-13-28(27)30/h7-13,16-18,31H,6,14-15,19-20H2,1-5H3
InChIKeyKIVUKIVMBGMLRP-UHFFFAOYSA-N
MW498.58 g/mol
LogP7.85
Rot. Bonds10

About 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol

3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol (PubChem CID 156844318) has the molecular formula C29H36FO4P and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol.

Molecular Properties

Compound Name3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol
PubChem CID156844318
Molecular FormulaC29H36FO4P
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol
SMILESCCOP(C)(=O)CCc1cccc(OCc2ccc(-c3cc(O)ccc3F)c(CC(C)(C)C)c2)c1
InChIInChI=1S/C29H36FO4P/c1-6-34-35(5,32)15-14-21-8-7-9-25(17-21)33-20-22-10-12-26(23(16-22)19-29(2,3)4)27-18-24(31)11-13-28(27)30/h7-13,16-18,31H,6,14-15,19-20H2,1-5H3
InChIKeyKIVUKIVMBGMLRP-UHFFFAOYSA-N
XLogP7.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropane;3-[2-(2,2-dimethylpropyl)-4-[[4-[2-[ethoxy(methyl)phosphoryl]ethyl]-2-pyridinyl]oxymethyl]phenyl]-4-fluorophenol
CID 156844273
2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-ethylphosphinic acid
CID 156844157
sodium;cyclopropane;2-[3-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethyl-methylphosphinite
CID 156844283
3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(2-methylpentyl)phenyl]methoxy]phenyl]propanoic acid
CID 143789065
ethyl (1'R,3R)-5-[[3-(2,2-dimethylpropyl)-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylate
CID 58379702
2-tert-butyl-4-(chloromethyl)-1-(2-fluoro-5-methoxyphenyl)benzene;methyl 3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl 3-(3-hydroxyphenyl)propanoate
CID 158698688
methyl (3S)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methoxy]phenyl]hexanoate
CID 71018668
cyclopropane;methyl 3-[3-[[4-(2-fluoro-5-methoxyphenyl)-3-(1-methoxy-2,2-dimethylbutyl)phenyl]methoxy]phenyl]propanoate
CID 143789478
4-cyclopropyl-4-[3-[[3-(2,2-dimethylbut-3-enyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]butan-2-one;ethane
CID 143789135
3-[3-[[3-(1,3-dimethoxy-2,2-dimethylpropyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143788456
[2-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]methanamine
CID 107879028
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol?
The IUPAC name of 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol (CID 156844318) is 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol.
What is the SMILES notation for 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol?
The canonical SMILES for 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol is CCOP(C)(=O)CCc1cccc(OCc2ccc(-c3cc(O)ccc3F)c(CC(C)(C)C)c2)c1.
What is the InChIKey of 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol?
The InChIKey is KIVUKIVMBGMLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FO4P/c1-6-34-35(5,32)15-14-21-8-7-9-25(17-21)33-20-22-10-12-26(23(16-22)19-29(2,3)4)27-18-24(31)11-13-28(27)30/h7-13,16-18,31H,6,14-15,19-20H2,1-5H3.
What are the key properties of 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol?
3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol has a molecular weight of 498.58 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylpropyl)-4-[[3-[2-[ethoxy(methyl)phosphoryl]ethyl]phenoxy]methyl]phenyl]-4-fluorophenol is sourced from PubChem (CID 156844318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).