[4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate

C17H18BrClNO5P — CID 73334222

IUPAC[4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H18BrClNO5P/c1-3-23-26(22,24-4-2)25-16-9-8-12(18)10-15(16)17(21)20-14-7-5-6-13(19)11-14/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyATJJNWQFYXZMNI-UHFFFAOYSA-N
MW462.66 g/mol
LogP5.91
Rot. Bonds8

About [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate

[4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate (PubChem CID 73334222) has the molecular formula C17H18BrClNO5P and a molecular weight of 462.66 g/mol. Its IUPAC name is [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate.

Molecular Properties

Compound Name[4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
PubChem CID73334222
Molecular FormulaC17H18BrClNO5P
Molecular Weight462.66 g/mol
Exact Mass460.98
IUPAC Name[4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H18BrClNO5P/c1-3-23-26(22,24-4-2)25-16-9-8-12(18)10-15(16)17(21)20-14-7-5-6-13(19)11-14/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKeyATJJNWQFYXZMNI-UHFFFAOYSA-N
XLogP5.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate?
The IUPAC name of [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate (CID 73334222) is [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate.
What is the SMILES notation for [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate?
The canonical SMILES for [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate is CCOP(=O)(OCC)Oc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate?
The InChIKey is ATJJNWQFYXZMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClNO5P/c1-3-23-26(22,24-4-2)25-16-9-8-12(18)10-15(16)17(21)20-14-7-5-6-13(19)11-14/h5-11H,3-4H2,1-2H3,(H,20,21).
What are the key properties of [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate?
[4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate has a molecular weight of 462.66 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(3-chlorophenyl)carbamoyl]phenyl] diethyl phosphate is sourced from PubChem (CID 73334222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).