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

C25H27N3O7 — CID 69424011

IUPAC3-[3-ethoxy-1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCCOc1nn(Cc2ccc(OCc3nc(-c4ccco4)oc3C)c(OC)c2)cc1CCC(=O)O
InChIInChI=1S/C25H27N3O7/c1-4-32-24-18(8-10-23(29)30)14-28(27-24)13-17-7-9-20(22(12-17)31-3)34-15-19-16(2)35-25(26-19)21-6-5-11-33-21/h5-7,9,11-12,14H,4,8,10,13,15H2,1-3H3,(H,29,30)
InChIKeyNDINQYUBQBMQRN-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.49
Rot. Bonds12

About 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

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 (PubChem CID 69424011) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-ethoxy-1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrazol-4-yl]propanoic acid
PubChem CID69424011
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name3-[3-ethoxy-1-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methyl]pyrazol-4-yl]propanoic acid
SMILESCCOc1nn(Cc2ccc(OCc3nc(-c4ccco4)oc3C)c(OC)c2)cc1CCC(=O)O
InChIInChI=1S/C25H27N3O7/c1-4-32-24-18(8-10-23(29)30)14-28(27-24)13-17-7-9-20(22(12-17)31-3)34-15-19-16(2)35-25(26-19)21-6-5-11-33-21/h5-7,9,11-12,14H,4,8,10,13,15H2,1-3H3,(H,29,30)
InChIKeyNDINQYUBQBMQRN-UHFFFAOYSA-N
XLogP4.49
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
[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-[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 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
[1-benzyl-3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]pyrazol-4-yl]methanol
CID 69217757
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
propan-2-yl 5-[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]-2-oxopentanoate
CID 10863118
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
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
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
ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
CID 23021915
4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carboxylic acid
CID 69216116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nn(Cc2ccc(OCc3nc(-c4ccco4)oc3C)c(OC)c2)cc1CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is NDINQYUBQBMQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-4-32-24-18(8-10-23(29)30)14-28(27-24)13-17-7-9-20(22(12-17)31-3)34-15-19-16(2)35-25(26-19)21-6-5-11-33-21/h5-7,9,11-12,14H,4,8,10,13,15H2,1-3H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 481.51 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69424011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).