3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid

C33H54BrO6P — CID 67819868

IUPAC3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid
SMILESCCCCCCCCCCCCOc1cc(-c2c(O)cccc2CBr)c(C(C)(C)C)cc1C(C)(C)C.O=P(O)(O)O
InChIInChI=1S/C33H51BrO2.H3O4P/c1-8-9-10-11-12-13-14-15-16-17-21-36-30-22-26(31-25(24-34)19-18-20-29(31)35)27(32(2,3)4)23-28(30)33(5,6)7;1-5(2,3)4/h18-20,22-23,35H,8-17,21,24H2,1-7H3;(H3,1,2,3,4)
InChIKeyQPKNASYHDIDIED-UHFFFAOYSA-N
MW657.67 g/mol
LogP9.92
Rot. Bonds14

About 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid

3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid (PubChem CID 67819868) has the molecular formula C33H54BrO6P and a molecular weight of 657.67 g/mol. Its IUPAC name is 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid.

Molecular Properties

Compound Name3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid
PubChem CID67819868
Molecular FormulaC33H54BrO6P
Molecular Weight657.67 g/mol
Exact Mass656.28
IUPAC Name3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid
SMILESCCCCCCCCCCCCOc1cc(-c2c(O)cccc2CBr)c(C(C)(C)C)cc1C(C)(C)C.O=P(O)(O)O
InChIInChI=1S/C33H51BrO2.H3O4P/c1-8-9-10-11-12-13-14-15-16-17-21-36-30-22-26(31-25(24-34)19-18-20-29(31)35)27(32(2,3)4)23-28(30)33(5,6)7;1-5(2,3)4/h18-20,22-23,35H,8-17,21,24H2,1-7H3;(H3,1,2,3,4)
InChIKeyQPKNASYHDIDIED-UHFFFAOYSA-N
XLogP9.92
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.67
LogP ≤ 59.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
CID 15719141
2-amino-5-tert-butyl-4-hexadecoxyphenol
CID 13076762
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
CID 19747071
1-tert-butyl-2-heptoxybenzene
CID 64763672
2-(2,5-ditert-butyl-4-octylphenyl)phenol
CID 159042463
[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 154322233
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
3-tetradecoxybenzene-1,2-diol
CID 152769078
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
2-(bromomethyl)-4-methyl-1-nonoxybenzene
CID 63535427

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid?
The IUPAC name of 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid (CID 67819868) is 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid.
What is the SMILES notation for 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid?
The canonical SMILES for 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid is CCCCCCCCCCCCOc1cc(-c2c(O)cccc2CBr)c(C(C)(C)C)cc1C(C)(C)C.O=P(O)(O)O.
What is the InChIKey of 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid?
The InChIKey is QPKNASYHDIDIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51BrO2.H3O4P/c1-8-9-10-11-12-13-14-15-16-17-21-36-30-22-26(31-25(24-34)19-18-20-29(31)35)27(32(2,3)4)23-28(30)33(5,6)7;1-5(2,3)4/h18-20,22-23,35H,8-17,21,24H2,1-7H3;(H3,1,2,3,4).
What are the key properties of 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid?
3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid has a molecular weight of 657.67 g/mol, XLogP of 9.92, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid is sourced from PubChem (CID 67819868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).