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

C26H24BrNO5 — CID 23919434

IUPAC(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C26H24BrNO5/c27-21-11-7-19(8-12-21)23-26(25(30)31,17-18-5-2-1-3-6-18)28-24(33-23)20-9-13-22(14-10-20)32-16-4-15-29/h1-3,5-14,23,29H,4,15-17H2,(H,30,31)/t23-,26-/m1/s1
InChIKeyJQTZFPOXKSRQFB-ZEQKJWHPSA-N
MW510.38 g/mol
LogP4.79
Rot. Bonds9

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

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 23919434) has the molecular formula C26H24BrNO5 and a molecular weight of 510.38 g/mol. Its IUPAC name is (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
PubChem CID23919434
Molecular FormulaC26H24BrNO5
Molecular Weight510.38 g/mol
Exact Mass509.08
IUPAC Name(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C26H24BrNO5/c27-21-11-7-19(8-12-21)23-26(25(30)31,17-18-5-2-1-3-6-18)28-24(33-23)20-9-13-22(14-10-20)32-16-4-15-29/h1-3,5-14,23,29H,4,15-17H2,(H,30,31)/t23-,26-/m1/s1
InChIKeyJQTZFPOXKSRQFB-ZEQKJWHPSA-N
XLogP4.79
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23778210
(4R,5R)-N-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835998
(4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23863434
(4S,5S)-4-[(4-bromophenyl)methyl]-N-hydroxy-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23947820
methyl (4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 23920263
(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23975879
(4R,5R)-4-benzyl-N-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carboxamide
CID 23919473
(4S,5S)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23749129
(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947192
(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-pyrrolidin-1-yl-5H-1,3-oxazole-4-carboxamide
CID 23748206
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23834909
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxylic acid
CID 23778364

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
The IUPAC name of (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid (CID 23919434) is (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid is O=C(O)[C@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
The InChIKey is JQTZFPOXKSRQFB-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H24BrNO5/c27-21-11-7-19(8-12-21)23-26(25(30)31,17-18-5-2-1-3-6-18)28-24(33-23)20-9-13-22(14-10-20)32-16-4-15-29/h1-3,5-14,23,29H,4,15-17H2,(H,30,31)/t23-,26-/m1/s1.
What are the key properties of (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
(4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 510.38 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 23919434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).