4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol

C31H44ClF2O4P — CID 123489094

IUPAC4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(F)c(COCCC(C)(C)c2cc(C(C)(C)C)c3c(c2F)COP(Cl)O3)c1O
InChIInChI=1S/C31H44ClF2O4P/c1-28(2,3)20-14-22(29(4,5)6)26(35)18(24(20)33)16-36-13-12-31(10,11)21-15-23(30(7,8)9)27-19(25(21)34)17-37-39(32)38-27/h14-15,35H,12-13,16-17H2,1-11H3
InChIKeyCCSGYHFNJCAAKU-UHFFFAOYSA-N
MW585.11 g/mol
LogP9.82
Rot. Bonds6

About 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol

4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol (PubChem CID 123489094) has the molecular formula C31H44ClF2O4P and a molecular weight of 585.11 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol.

Molecular Properties

Compound Name4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol
PubChem CID123489094
Molecular FormulaC31H44ClF2O4P
Molecular Weight585.11 g/mol
Exact Mass584.26
IUPAC Name4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(F)c(COCCC(C)(C)c2cc(C(C)(C)C)c3c(c2F)COP(Cl)O3)c1O
InChIInChI=1S/C31H44ClF2O4P/c1-28(2,3)20-14-22(29(4,5)6)26(35)18(24(20)33)16-36-13-12-31(10,11)21-15-23(30(7,8)9)27-19(25(21)34)17-37-39(32)38-27/h14-15,35H,12-13,16-17H2,1-11H3
InChIKeyCCSGYHFNJCAAKU-UHFFFAOYSA-N
XLogP9.82
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-fluoropyrimidine-2,4-dione
CID 156803862
(Z)-3-[[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-formylamino]-N-methylprop-2-enamide
CID 171528705
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-fluoro-4-sulfanylidenepyrimidin-2-one
CID 156804264
1-[5-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde;ethane
CID 156803951
2,6-ditert-butyl-4-methoxyphenol
CID 10269
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
6-bromo-4-tert-butyl-3-chloro-2-fluorophenol
CID 169256345
(3,5-ditert-butyl-2-hydroxy-6-methylphenyl)methyl acetate
CID 19695108
2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
CID 87350260
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
methyl 3-tert-butyl-5-[3-[3-[5-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,5-dimethylhexan-2-yl]-2,5-dihydroxyphenyl]-2,3-dimethylbutan-2-yl]-4-hydroxybenzoate
CID 142287638

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol?
The IUPAC name of 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol (CID 123489094) is 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol.
What is the SMILES notation for 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol?
The canonical SMILES for 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol is CC(C)(C)c1cc(C(C)(C)C)c(F)c(COCCC(C)(C)c2cc(C(C)(C)C)c3c(c2F)COP(Cl)O3)c1O.
What is the InChIKey of 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol?
The InChIKey is CCSGYHFNJCAAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClF2O4P/c1-28(2,3)20-14-22(29(4,5)6)26(35)18(24(20)33)16-36-13-12-31(10,11)21-15-23(30(7,8)9)27-19(25(21)34)17-37-39(32)38-27/h14-15,35H,12-13,16-17H2,1-11H3.
What are the key properties of 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol?
4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol has a molecular weight of 585.11 g/mol, XLogP of 9.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-[[3-(8-tert-butyl-2-chloro-5-fluoro-4H-1,3,2-benzodioxaphosphinin-6-yl)-3-methylbutoxy]methyl]-3-fluorophenol is sourced from PubChem (CID 123489094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).