ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate

C29H26ClN3O6 — CID 69215691

IUPACethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(Cl)c1
InChIInChI=1S/C29H26ClN3O6/c1-3-35-29(34)22-16-33(15-20-8-5-4-6-9-20)32-27(22)38-17-21-11-12-25(23(30)14-21)37-18-24-19(2)39-28(31-24)26-10-7-13-36-26/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeyWXRKKFFBJYPRHM-UHFFFAOYSA-N
MW548.00 g/mol
LogP6.48
Rot. Bonds11

About ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate

ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate (PubChem CID 69215691) has the molecular formula C29H26ClN3O6 and a molecular weight of 548.00 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate
PubChem CID69215691
Molecular FormulaC29H26ClN3O6
Molecular Weight548.00 g/mol
Exact Mass547.15
IUPAC Nameethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(Cl)c1
InChIInChI=1S/C29H26ClN3O6/c1-3-35-29(34)22-16-33(15-20-8-5-4-6-9-20)32-27(22)38-17-21-11-12-25(23(30)14-21)37-18-24-19(2)39-28(31-24)26-10-7-13-36-26/h4-14,16H,3,15,17-18H2,1-2H3
InChIKeyWXRKKFFBJYPRHM-UHFFFAOYSA-N
XLogP6.48
TPSA101.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.00
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate with MolForge

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Related Compounds

[1-benzyl-3-[[3-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-4-methoxyphenyl]methoxy]pyrazol-4-yl]methanol
CID 69216951
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
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
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-(pyridin-3-ylmethyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
CID 86605833
4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carboxylic acid
CID 69216116
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
3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-methylpyrazole-4-carboxamide
CID 69217464
2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol
CID 91390601
[1-benzyl-3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]pyrazol-4-yl]methanol
CID 69217757
1-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-N-methylmethanamine
CID 69216913
2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid
CID 69217013
[(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid
CID 69216483

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate (CID 69215691) is ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1OCc1ccc(OCc2nc(-c3ccco3)oc2C)c(Cl)c1.
What is the InChIKey of ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate?
The InChIKey is WXRKKFFBJYPRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O6/c1-3-35-29(34)22-16-33(15-20-8-5-4-6-9-20)32-27(22)38-17-21-11-12-25(23(30)14-21)37-18-24-19(2)39-28(31-24)26-10-7-13-36-26/h4-14,16H,3,15,17-18H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate?
ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate has a molecular weight of 548.00 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[[3-chloro-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]pyrazole-4-carboxylate is sourced from PubChem (CID 69215691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).