(4-bromophenyl) bis(3-methylphenyl) phosphate

C20H18BrO4P — CID 6426555

IUPAC(4-bromophenyl) bis(3-methylphenyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2ccc(Br)cc2)Oc2cccc(C)c2)c1
InChIInChI=1S/C20H18BrO4P/c1-15-5-3-7-19(13-15)24-26(22,23-18-11-9-17(21)10-12-18)25-20-8-4-6-16(2)14-20/h3-14H,1-2H3
InChIKeyBBCZTNQBSQPTNP-UHFFFAOYSA-N
MW433.24 g/mol
LogP6.71
Rot. Bonds6

About (4-bromophenyl) bis(3-methylphenyl) phosphate

(4-bromophenyl) bis(3-methylphenyl) phosphate (PubChem CID 6426555) has the molecular formula C20H18BrO4P and a molecular weight of 433.24 g/mol. Its IUPAC name is (4-bromophenyl) bis(3-methylphenyl) phosphate.

Molecular Properties

Compound Name(4-bromophenyl) bis(3-methylphenyl) phosphate
PubChem CID6426555
Molecular FormulaC20H18BrO4P
Molecular Weight433.24 g/mol
Exact Mass432.01
IUPAC Name(4-bromophenyl) bis(3-methylphenyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2ccc(Br)cc2)Oc2cccc(C)c2)c1
InChIInChI=1S/C20H18BrO4P/c1-15-5-3-7-19(13-15)24-26(22,23-18-11-9-17(21)10-12-18)25-20-8-4-6-16(2)14-20/h3-14H,1-2H3
InChIKeyBBCZTNQBSQPTNP-UHFFFAOYSA-N
XLogP6.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.24
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) (4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426569
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
bis(4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426541
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
(3-methylphenyl) (4-methylphenyl) naphthalen-1-yl phosphate
CID 139980288
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
(3-bromophenyl) dimethyl phosphate
CID 526167
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) bis(3-methylphenyl) phosphate?
The IUPAC name of (4-bromophenyl) bis(3-methylphenyl) phosphate (CID 6426555) is (4-bromophenyl) bis(3-methylphenyl) phosphate.
What is the SMILES notation for (4-bromophenyl) bis(3-methylphenyl) phosphate?
The canonical SMILES for (4-bromophenyl) bis(3-methylphenyl) phosphate is Cc1cccc(OP(=O)(Oc2ccc(Br)cc2)Oc2cccc(C)c2)c1.
What is the InChIKey of (4-bromophenyl) bis(3-methylphenyl) phosphate?
The InChIKey is BBCZTNQBSQPTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrO4P/c1-15-5-3-7-19(13-15)24-26(22,23-18-11-9-17(21)10-12-18)25-20-8-4-6-16(2)14-20/h3-14H,1-2H3.
What are the key properties of (4-bromophenyl) bis(3-methylphenyl) phosphate?
(4-bromophenyl) bis(3-methylphenyl) phosphate has a molecular weight of 433.24 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) bis(3-methylphenyl) phosphate is sourced from PubChem (CID 6426555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).