ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

C29H33N3O6 — CID 23021936

IUPACethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)c(OC)c2)nc1OCC
InChIInChI=1S/C29H33N3O6/c1-5-35-27(33)15-13-23-18-32(31-29(23)36-6-2)17-21-12-14-25(26(16-21)34-4)37-19-24-20(3)38-28(30-24)22-10-8-7-9-11-22/h7-12,14,16,18H,5-6,13,15,17,19H2,1-4H3
InChIKeyNJSDFUUTFBUAJU-UHFFFAOYSA-N
MW519.60 g/mol
LogP5.38
Rot. Bonds13

About ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (PubChem CID 23021936) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
PubChem CID23021936
Molecular FormulaC29H33N3O6
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Nameethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)c(OC)c2)nc1OCC
InChIInChI=1S/C29H33N3O6/c1-5-35-27(33)15-13-23-18-32(31-29(23)36-6-2)17-21-12-14-25(26(16-21)34-4)37-19-24-20(3)38-28(30-24)22-10-8-7-9-11-22/h7-12,14,16,18H,5-6,13,15,17,19H2,1-4H3
InChIKeyNJSDFUUTFBUAJU-UHFFFAOYSA-N
XLogP5.38
TPSA97.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
CID 23021915
3-[3-ethoxy-1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrazol-4-yl]propanoic acid
CID 69424011
[1-benzyl-3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]pyrazol-4-yl]methanol
CID 69217757
ethyl 3-[3-ethoxy-1-[[2-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-4-pyridinyl]methyl]pyrazol-4-yl]propanoate
CID 69423998
ethyl 2-[3-[4-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
CID 86605727
2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid
CID 69431218
3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-methylpyrazole-4-carboxamide
CID 69217464
ethyl 2-[9-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]carbazol-4-yl]oxyacetate
CID 59571731
ethyl 3-[1-[[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-pyridinyl]methyl]-4-phenylpyrrol-3-yl]propanoate
CID 69424005
ethyl 3-[2-ethoxy-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]propanoate
CID 68883694
ethyl 3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylate
CID 23024781
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 24676962

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (CID 23021936) is ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-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-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)c(OC)c2)nc1OCC.
What is the InChIKey of ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The InChIKey is NJSDFUUTFBUAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6/c1-5-35-27(33)15-13-23-18-32(31-29(23)36-6-2)17-21-12-14-25(26(16-21)34-4)37-19-24-20(3)38-28(30-24)22-10-8-7-9-11-22/h7-12,14,16,18H,5-6,13,15,17,19H2,1-4H3.
What are the key properties of ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate has a molecular weight of 519.60 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-ethoxy-1-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 23021936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).