ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

C27H29N3O5 — CID 11712608

IUPACethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1OCC
InChIInChI=1S/C27H29N3O5/c1-3-32-25(31)15-12-22-17-30(29-27(22)33-4-2)16-20-10-13-24(14-11-20)34-18-23-19-35-26(28-23)21-8-6-5-7-9-21/h5-11,13-14,17,19H,3-4,12,15-16,18H2,1-2H3
InChIKeyQGKLKIWKJJUWOR-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.06
Rot. Bonds12

About ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (PubChem CID 11712608) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
PubChem CID11712608
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nameethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1OCC
InChIInChI=1S/C27H29N3O5/c1-3-32-25(31)15-12-22-17-30(29-27(22)33-4-2)16-20-10-13-24(14-11-20)34-18-23-19-35-26(28-23)21-8-6-5-7-9-21/h5-11,13-14,17,19H,3-4,12,15-16,18H2,1-2H3
InChIKeyQGKLKIWKJJUWOR-UHFFFAOYSA-N
XLogP5.06
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate with MolForge

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Related Compounds

Phenylpropanoic acid derivative, 17d
CID 10223583
Phenylpropanoic acid derivative, 17e
CID 44246274
1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
CID 16190663
4-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 23402759
3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564855
5-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564899
Methyl ((6-(5-(4-((3-methylbut-2-en-1-yl)oxy)phenyl)oxazol-2-yl)pyridin-3-yl)methyl)-L-prolinate
CID 137635377
N-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 16191400
N-[1-[2-(3-methoxyphenoxy)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 123699320
Phenylpropanoic acid derivative, 17f
CID 44246275
N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 16191658
Benzyl 2-(2-phenoxy-3-pyridyl)oxazole-4-carboxylate
CID 46201658

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (CID 11712608) is ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)nc1OCC.
What is the InChIKey of ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The InChIKey is QGKLKIWKJJUWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-32-25(31)15-12-22-17-30(29-27(22)33-4-2)16-20-10-13-24(14-11-20)34-18-23-19-35-26(28-23)21-8-6-5-7-9-21/h5-11,13-14,17,19H,3-4,12,15-16,18H2,1-2H3.
What are the key properties of ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate has a molecular weight of 475.55 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 11712608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).