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

C17H21NO5 — CID 24868583

IUPACmethyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C17H21NO5/c1-3-9-17(16(20)21-2)12-23-15(18-17)13-5-7-14(8-6-13)22-11-4-10-19/h3,5-8,19H,1,4,9-12H2,2H3/t17-/m1/s1
InChIKeySPOMOAIVMGFHKM-QGZVFWFLSA-N
MW319.36 g/mol
LogP1.71
Rot. Bonds8

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

methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 24868583) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate
PubChem CID24868583
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate
SMILESC=CC[C@]1(C(=O)OC)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C17H21NO5/c1-3-9-17(16(20)21-2)12-23-15(18-17)13-5-7-14(8-6-13)22-11-4-10-19/h3,5-8,19H,1,4,9-12H2,2H3/t17-/m1/s1
InChIKeySPOMOAIVMGFHKM-QGZVFWFLSA-N
XLogP1.71
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate (CID 24868583) is methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate is C=CC[C@]1(C(=O)OC)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is SPOMOAIVMGFHKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-9-17(16(20)21-2)12-23-15(18-17)13-5-7-14(8-6-13)22-11-4-10-19/h3,5-8,19H,1,4,9-12H2,2H3/t17-/m1/s1.
What are the key properties of methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate?
methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 24868583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).