ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate

C24H25NO5 — CID 134408067

IUPACethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate
SMILESC=C(OCCCC)c1cc(Oc2ccccc2)ccc1-c1ocnc1C(=O)OCC
InChIInChI=1S/C24H25NO5/c1-4-6-14-28-17(3)21-15-19(30-18-10-8-7-9-11-18)12-13-20(21)23-22(25-16-29-23)24(26)27-5-2/h7-13,15-16H,3-6,14H2,1-2H3
InChIKeyPADRAWGDNUEUGM-UHFFFAOYSA-N
MW407.47 g/mol
LogP6.10
Rot. Bonds10

About ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate

ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate (PubChem CID 134408067) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate
PubChem CID134408067
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Nameethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate
SMILESC=C(OCCCC)c1cc(Oc2ccccc2)ccc1-c1ocnc1C(=O)OCC
InChIInChI=1S/C24H25NO5/c1-4-6-14-28-17(3)21-15-19(30-18-10-8-7-9-11-18)12-13-20(21)23-22(25-16-29-23)24(26)27-5-2/h7-13,15-16H,3-6,14H2,1-2H3
InChIKeyPADRAWGDNUEUGM-UHFFFAOYSA-N
XLogP6.10
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-ethyl-2-(4-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 148087947
5-(4-Methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 2779782
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-4-carboxylic acid
CID 46949157
2-(4-(Methoxycarbonyl)-1,3-oxazol-5-yl)benzoic acid
CID 12411855
5-(4-Hydroxy-phenyl)-oxazole-4-carboxylic acid ethyl ester
CID 40419095
Ethyl 5-(3,4-dihydroxyphenyl)-1,3-oxazole-4-carboxylate
CID 44590842
Benzyl 2-(4-methoxyphenyl)-5-methyl-oxazole-4-carboxylate
CID 46201297
Ethyl 5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 2739749
ethyl 2-[(Z)-1-fluoro-2-[4-(trifluoromethyl)phenyl]ethenyl]-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 177852673
5-(2-Bromo-4-phenoxyphenyl)-4-oxazolecarboxylic acid ethyl ester
CID 134408159
Oxazole-4-carboxylic acid, 5-(2-fluoro-4,5-dimethoxy)-, ethyl ester
CID 626444
5-[4-(Trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylic acid
CID 26985162

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate (CID 134408067) is ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate is C=C(OCCCC)c1cc(Oc2ccccc2)ccc1-c1ocnc1C(=O)OCC.
What is the InChIKey of ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is PADRAWGDNUEUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-4-6-14-28-17(3)21-15-19(30-18-10-8-7-9-11-18)12-13-20(21)23-22(25-16-29-23)24(26)27-5-2/h7-13,15-16H,3-6,14H2,1-2H3.
What are the key properties of ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate?
ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1-butoxyethenyl)-4-phenoxyphenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 134408067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).