[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate

C33H52BrO5P — CID 15719141

IUPAC[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cc(OP(=O)(O)Oc2cccc(CBr)c2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C33H52BrO5P/c1-8-9-10-11-12-13-14-15-16-17-21-37-30-24-31(29(33(5,6)7)23-28(30)32(2,3)4)39-40(35,36)38-27-20-18-19-26(22-27)25-34/h18-20,22-24H,8-17,21,25H2,1-7H3,(H,35,36)
InChIKeyBKMXDNRFTVCMMX-UHFFFAOYSA-N
MW639.65 g/mol
LogP11.03
Rot. Bonds17

About [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate

[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate (PubChem CID 15719141) has the molecular formula C33H52BrO5P and a molecular weight of 639.65 g/mol. Its IUPAC name is [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate.

Molecular Properties

Compound Name[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
PubChem CID15719141
Molecular FormulaC33H52BrO5P
Molecular Weight639.65 g/mol
Exact Mass638.27
IUPAC Name[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate
SMILESCCCCCCCCCCCCOc1cc(OP(=O)(O)Oc2cccc(CBr)c2)c(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C33H52BrO5P/c1-8-9-10-11-12-13-14-15-16-17-21-37-30-24-31(29(33(5,6)7)23-28(30)32(2,3)4)39-40(35,36)38-27-20-18-19-26(22-27)25-34/h18-20,22-24H,8-17,21,25H2,1-7H3,(H,35,36)
InChIKeyBKMXDNRFTVCMMX-UHFFFAOYSA-N
XLogP11.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate 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

(2,5-ditert-butyl-4-dodecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992454
(2,5-ditert-butyl-4-dodecoxyphenyl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57309821
bis[3-(bromomethyl)phenyl] (4-hexadecoxyphenyl) phosphate
CID 139759718
3-(bromomethyl)-2-(2,4-ditert-butyl-5-dodecoxyphenyl)phenol;phosphoric acid
CID 67819868
(3-dodecoxynaphthalen-2-yl) [3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl] hydrogen phosphate
CID 19878010
[3-(bromomethyl)phenyl] hexadecan-3-yloxy hydrogen phosphate
CID 19939572
(3-dodecoxynaphthalen-2-yl) [3-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57025870
(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate
CID 173350009
[3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate
CID 56980190
(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate
CID 173350008
N-[3-(bromomethyl)phenyl]-2-(4-hexadecoxyphenoxy)acetamide
CID 10053531
(4-dodecoxy-2-hexanoylphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] hydrogen phosphate
CID 14992484

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate?
The IUPAC name of [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate (CID 15719141) is [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate.
What is the SMILES notation for [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate?
The canonical SMILES for [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate is CCCCCCCCCCCCOc1cc(OP(=O)(O)Oc2cccc(CBr)c2)c(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate?
The InChIKey is BKMXDNRFTVCMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52BrO5P/c1-8-9-10-11-12-13-14-15-16-17-21-37-30-24-31(29(33(5,6)7)23-28(30)32(2,3)4)39-40(35,36)38-27-20-18-19-26(22-27)25-34/h18-20,22-24H,8-17,21,25H2,1-7H3,(H,35,36).
What are the key properties of [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate?
[3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate has a molecular weight of 639.65 g/mol, XLogP of 11.03, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)phenyl] (2,4-ditert-butyl-5-dodecoxyphenyl) hydrogen phosphate is sourced from PubChem (CID 15719141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).