4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol

C14H19Br4O4P — CID 88795400

IUPAC4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol
SMILESO=P(CC(Br)CBr)(OCCc1ccc(O)cc1)OCC(Br)CBr
InChIInChI=1S/C14H19Br4O4P/c15-7-12(17)9-22-23(20,10-13(18)8-16)21-6-5-11-1-3-14(19)4-2-11/h1-4,12-13,19H,5-10H2
InChIKeyKGNHNDZYSCPCAE-UHFFFAOYSA-N
MW601.89 g/mol
LogP5.48
Rot. Bonds11

About 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol

4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol (PubChem CID 88795400) has the molecular formula C14H19Br4O4P and a molecular weight of 601.89 g/mol. Its IUPAC name is 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol.

Molecular Properties

Compound Name4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol
PubChem CID88795400
Molecular FormulaC14H19Br4O4P
Molecular Weight601.89 g/mol
Exact Mass597.78
IUPAC Name4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol
SMILESO=P(CC(Br)CBr)(OCCc1ccc(O)cc1)OCC(Br)CBr
InChIInChI=1S/C14H19Br4O4P/c15-7-12(17)9-22-23(20,10-13(18)8-16)21-6-5-11-1-3-14(19)4-2-11/h1-4,12-13,19H,5-10H2
InChIKeyKGNHNDZYSCPCAE-UHFFFAOYSA-N
XLogP5.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.89
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-dibromopropyl(2-hydroxyethoxy)phosphoryl]oxyethanol
CID 23343610
CID 131878530
CID 131878530
4-[4-(2-methoxyethyl)phenyl]phenol
CID 174937616
sodium 2,3-dibromopropyl hydrogen phosphate
CID 23705153
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
2-(4-hydroxyphenyl)ethyl (2S)-2-hydroxypropanoate
CID 163078675
bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
CID 140973090
4-(2-aminoethyl)phenol;phosphoric acid
CID 3029836
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
[2-(4-hydroxyphenyl)ethoxycarbonylamino]carbamic acid
CID 66863409
4-(2-aminoethyl)phenol phosphate
CID 6366959
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
CID 171349750

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol?
The IUPAC name of 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol (CID 88795400) is 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol.
What is the SMILES notation for 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol?
The canonical SMILES for 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol is O=P(CC(Br)CBr)(OCCc1ccc(O)cc1)OCC(Br)CBr.
What is the InChIKey of 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol?
The InChIKey is KGNHNDZYSCPCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br4O4P/c15-7-12(17)9-22-23(20,10-13(18)8-16)21-6-5-11-1-3-14(19)4-2-11/h1-4,12-13,19H,5-10H2.
What are the key properties of 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol?
4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol has a molecular weight of 601.89 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,3-dibromopropoxy(2,3-dibromopropyl)phosphoryl]oxyethyl]phenol is sourced from PubChem (CID 88795400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).