2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid

C19H21BrNO7P — CID 67699987

IUPAC2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1cccc(Br)c1C(C)(C)P(=O)(O)O
InChIInChI=1S/C19H21BrNO7P/c1-4-27-18(23)15-13(17(28-21-15)10-8-9-10)16(22)11-6-5-7-12(20)14(11)19(2,3)29(24,25)26/h5-7,10H,4,8-9H2,1-3H3,(H2,24,25,26)
InChIKeyVPCMYUOLNNVNSR-UHFFFAOYSA-N
MW486.26 g/mol
LogP4.14
Rot. Bonds7

About 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid

2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid (PubChem CID 67699987) has the molecular formula C19H21BrNO7P and a molecular weight of 486.26 g/mol. Its IUPAC name is 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
PubChem CID67699987
Molecular FormulaC19H21BrNO7P
Molecular Weight486.26 g/mol
Exact Mass485.02
IUPAC Name2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
SMILESCCOC(=O)c1noc(C2CC2)c1C(=O)c1cccc(Br)c1C(C)(C)P(=O)(O)O
InChIInChI=1S/C19H21BrNO7P/c1-4-27-18(23)15-13(17(28-21-15)10-8-9-10)16(22)11-6-5-7-12(20)14(11)19(2,3)29(24,25)26/h5-7,10H,4,8-9H2,1-3H3,(H2,24,25,26)
InChIKeyVPCMYUOLNNVNSR-UHFFFAOYSA-N
XLogP4.14
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid 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-[2,3-dichloro-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid
CID 67700829
ethyl 4-[3-bromo-2-(methylsulfanylmethyl)benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 18950266
ethyl 5-cyclopropyl-4-[2-(ethylsulfinylmethyl)benzoyl]-1,2-oxazole-3-carboxylate
CID 54414990
bicyclo[4.1.0]hepta-1,3,5-triene;ethyl 5-cyclopropyl-4-(2-fluorobenzoyl)-1,2-oxazole-3-carboxylate
CID 67600951
ethyl 5-cyclopropyl-4-(2-methyl-4-methylsulfonylbenzoyl)-1,2-oxazole-3-carboxylate
CID 54431611
ethyl 4-[4-bromo-2-[(3-tert-butyl-5-methylsulfonyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 67701300
ethyl 5-cyclopropyl-4-[2-methyl-4-(tetrazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
CID 57234622
ethyl 5-cyclopropyl-4-(8-methylsulfonyl-2,3-dihydro-1,4-benzoxathiine-5-carbonyl)-1,2-oxazole-3-carboxylate
CID 54532384
ethyl 5-cyclopropyl-4-[2-ethyl-3-methyl-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]-1,2-oxazole-3-carboxylate
CID 57219052
ethyl 4-[4-bromo-2-[(5-cyclopropyl-3-methylsulfinyl-1,2,4-triazol-1-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 54130829
ethyl 4-[4-bromo-2-[(2-methylsulfanylimidazol-2-yl)methyl]benzoyl]-5-cyclopropyl-1,2-oxazole-3-carboxylate
CID 67700986
ethyl 5-cyclopropyl-4-[2-(2-methylpropyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-1,2-oxazole-3-carboxylate
CID 54130357

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
The IUPAC name of 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid (CID 67699987) is 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid is CCOC(=O)c1noc(C2CC2)c1C(=O)c1cccc(Br)c1C(C)(C)P(=O)(O)O.
What is the InChIKey of 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
The InChIKey is VPCMYUOLNNVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrNO7P/c1-4-27-18(23)15-13(17(28-21-15)10-8-9-10)16(22)11-6-5-7-12(20)14(11)19(2,3)29(24,25)26/h5-7,10H,4,8-9H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid?
2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid has a molecular weight of 486.26 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-(5-cyclopropyl-3-ethoxycarbonyl-1,2-oxazole-4-carbonyl)phenyl]propan-2-ylphosphonic acid is sourced from PubChem (CID 67699987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).