methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate

C22H24BrNO5 — CID 23778081

IUPACmethyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C22H24BrNO5/c1-15-22(21(26)27-2,14-17-6-3-4-7-19(17)23)24-20(29-15)16-8-10-18(11-9-16)28-13-5-12-25/h3-4,6-11,15,25H,5,12-14H2,1-2H3/t15-,22-/m1/s1
InChIKeyYAZNECFXZVMBDV-IVZQSRNASA-N
MW462.34 g/mol
LogP3.53
Rot. Bonds8

About methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate

methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 23778081) has the molecular formula C22H24BrNO5 and a molecular weight of 462.34 g/mol. Its IUPAC name is methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate
PubChem CID23778081
Molecular FormulaC22H24BrNO5
Molecular Weight462.34 g/mol
Exact Mass461.08
IUPAC Namemethyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C
InChIInChI=1S/C22H24BrNO5/c1-15-22(21(26)27-2,14-17-6-3-4-7-19(17)23)24-20(29-15)16-8-10-18(11-9-16)28-13-5-12-25/h3-4,6-11,15,25H,5,12-14H2,1-2H3/t15-,22-/m1/s1
InChIKeyYAZNECFXZVMBDV-IVZQSRNASA-N
XLogP3.53
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(3-methoxypropyl)-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23919992
(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23891338
methyl (4R,5R)-5-(2-azidophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 23863546
(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23920079
(4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863335
(4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(2,2-dimethoxyethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23947765
(4R,5R)-4-[(2-bromophenyl)methyl]-N-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23891362
(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(2-methoxyphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23748992
(4S,5S)-5-(2-bromophenyl)-4-[(2-bromophenyl)methyl]-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835076
(4R,5R)-4-[(2-bromophenyl)methyl]-N-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23920042
(4R,5R)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835969
(4S,5S)-4-[(2-bromophenyl)methyl]-N'-[(3,5-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23863474

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate (CID 23778081) is methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@@H]1C.
What is the InChIKey of methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is YAZNECFXZVMBDV-IVZQSRNASA-N. The full InChI is InChI=1S/C22H24BrNO5/c1-15-22(21(26)27-2,14-17-6-3-4-7-19(17)23)24-20(29-15)16-8-10-18(11-9-16)28-13-5-12-25/h3-4,6-11,15,25H,5,12-14H2,1-2H3/t15-,22-/m1/s1.
What are the key properties of methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate?
methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 462.34 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 23778081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).