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

C14H17NO5 — CID 74179993

IUPACmethyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C14H17NO5/c1-18-14(17)12-9-20-13(15-12)10-3-5-11(6-4-10)19-8-2-7-16/h3-6,12,16H,2,7-9H2,1H3
InChIKeyHQRAEMAZPXIDBG-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.77
Rot. Bonds6

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

methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 74179993) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID74179993
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C14H17NO5/c1-18-14(17)12-9-20-13(15-12)10-3-5-11(6-4-10)19-8-2-7-16/h3-6,12,16H,2,7-9H2,1H3
InChIKeyHQRAEMAZPXIDBG-UHFFFAOYSA-N
XLogP0.77
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.77
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

methyl 2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 22184737
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
methyl (4R)-2-(4-fluoro-3-propylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11140021
methyl 2-(2-chloro-6-methyl-4-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 88958837
5-[4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)pentan-1-one
CID 3011805
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975684
7-[4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
CID 6479897
methyl (4S)-2-ethoxy-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 131845401
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11098286
(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
CID 23864108

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 74179993) is methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is HQRAEMAZPXIDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-18-14(17)12-9-20-13(15-12)10-3-5-11(6-4-10)19-8-2-7-16/h3-6,12,16H,2,7-9H2,1H3.
What are the key properties of methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-hydroxypropoxy)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 74179993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).