methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate

C19H21BrNO7P — CID 145200669

IUPACmethyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate
SMILESCOC(=O)c1ccc(OP(=O)(NCC(=O)OC(C)C)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C19H21BrNO7P/c1-13(2)26-18(22)12-21-29(24,27-15-7-5-4-6-8-15)28-17-10-9-14(11-16(17)20)19(23)25-3/h4-11,13H,12H2,1-3H3,(H,21,24)
InChIKeyGHZGZSUPLCUJMN-UHFFFAOYSA-N
MW486.26 g/mol
LogP4.34
Rot. Bonds9

About methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate

methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate (PubChem CID 145200669) has the molecular formula C19H21BrNO7P and a molecular weight of 486.26 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate
PubChem CID145200669
Molecular FormulaC19H21BrNO7P
Molecular Weight486.26 g/mol
Exact Mass485.02
IUPAC Namemethyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate
SMILESCOC(=O)c1ccc(OP(=O)(NCC(=O)OC(C)C)Oc2ccccc2)c(Br)c1
InChIInChI=1S/C19H21BrNO7P/c1-13(2)26-18(22)12-21-29(24,27-15-7-5-4-6-8-15)28-17-10-9-14(11-16(17)20)19(23)25-3/h4-11,13H,12H2,1-3H3,(H,21,24)
InChIKeyGHZGZSUPLCUJMN-UHFFFAOYSA-N
XLogP4.34
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate with MolForge

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Related Compounds

ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864
N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 147905510
ethane;N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 162736895
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
2-phenoxyethyl 3-bromo-4-propan-2-yloxybenzoate
CID 23012974
methyl 3-bromo-4-(3-oxobutan-2-yloxy)benzoate
CID 139560138
methyl 3-bromo-4-(4-chlorophenoxy)benzoate
CID 66666627
propan-2-yl 2-[[chloro(phenylmethoxy)phosphoryl]amino]acetate
CID 145372538
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate?
The IUPAC name of methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate (CID 145200669) is methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate?
The canonical SMILES for methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate is COC(=O)c1ccc(OP(=O)(NCC(=O)OC(C)C)Oc2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate?
The InChIKey is GHZGZSUPLCUJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrNO7P/c1-13(2)26-18(22)12-21-29(24,27-15-7-5-4-6-8-15)28-17-10-9-14(11-16(17)20)19(23)25-3/h4-11,13H,12H2,1-3H3,(H,21,24).
What are the key properties of methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate?
methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate has a molecular weight of 486.26 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]-phenoxyphosphoryl]oxybenzoate is sourced from PubChem (CID 145200669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).