(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid

C26H24N4O5 — CID 23777643

IUPAC(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid
SMILES[N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)O)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C26H24N4O5/c27-30-29-22-10-5-4-9-20(22)17-26(25(32)33)23(18-7-2-1-3-8-18)35-24(28-26)19-11-13-21(14-12-19)34-16-6-15-31/h1-5,7-14,23,31H,6,15-17H2,(H,32,33)/t23-,26-/m1/s1
InChIKeyHZZGKSYTXIDTFT-ZEQKJWHPSA-N
MW472.50 g/mol
LogP4.97
Rot. Bonds10

About (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid

(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 23777643) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid
PubChem CID23777643
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid
SMILES[N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)O)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1
InChIInChI=1S/C26H24N4O5/c27-30-29-22-10-5-4-9-20(22)17-26(25(32)33)23(18-7-2-1-3-8-18)35-24(28-26)19-11-13-21(14-12-19)34-16-6-15-31/h1-5,7-14,23,31H,6,15-17H2,(H,32,33)/t23-,26-/m1/s1
InChIKeyHZZGKSYTXIDTFT-ZEQKJWHPSA-N
XLogP4.97
TPSA137.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23807428
(4R,5R)-4-[(2-azidophenyl)methyl]-5-(2-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
CID 23947968
(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23919192
(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23891785
(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-(4-phenylbutyl)-5H-1,3-oxazole-4-carboxamide
CID 23891846
(4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23919975
(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
CID 23891921
(4R,5R)-4-[(2-azidophenyl)methyl]-N-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23778419
(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23863518
(4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
CID 23947198
(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23748422
[(4R,5R)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 23749286

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid (CID 23777643) is (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)O)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1.
What is the InChIKey of (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid?
The InChIKey is HZZGKSYTXIDTFT-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H24N4O5/c27-30-29-22-10-5-4-9-20(22)17-26(25(32)33)23(18-7-2-1-3-8-18)35-24(28-26)19-11-13-21(14-12-19)34-16-6-15-31/h1-5,7-14,23,31H,6,15-17H2,(H,32,33)/t23-,26-/m1/s1.
What are the key properties of (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid?
(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 472.50 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 23777643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).