phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

C21H20NO5P — CID 121382191

IUPACphosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)OP=O)cc3)no2)cc1
InChIInChI=1S/C21H20NO5P/c1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)27-28-24/h5-12,14H,2-4,13H2,1H3
InChIKeyJCFUFUAIKXZWON-UHFFFAOYSA-N
MW397.37 g/mol
LogP5.94
Rot. Bonds9

About phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate

phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate (PubChem CID 121382191) has the molecular formula C21H20NO5P and a molecular weight of 397.37 g/mol. Its IUPAC name is phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namephosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
PubChem CID121382191
Molecular FormulaC21H20NO5P
Molecular Weight397.37 g/mol
Exact Mass397.11
IUPAC Namephosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)OP=O)cc3)no2)cc1
InChIInChI=1S/C21H20NO5P/c1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)27-28-24/h5-12,14H,2-4,13H2,1H3
InChIKeyJCFUFUAIKXZWON-UHFFFAOYSA-N
XLogP5.94
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 158232322
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 87174173
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
CID 71510011
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891
5-[3,5-bis[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]phenyl]-3-(4-propoxyphenyl)-1,2-oxazole
CID 53360252
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 161155612
N-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-4-pentoxybenzamide
CID 35344022
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487

Frequently Asked Questions

What is the IUPAC name of phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The IUPAC name of phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate (CID 121382191) is phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)OP=O)cc3)no2)cc1.
What is the InChIKey of phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
The InChIKey is JCFUFUAIKXZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO5P/c1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)27-28-24/h5-12,14H,2-4,13H2,1H3.
What are the key properties of phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate?
phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate has a molecular weight of 397.37 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 121382191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).