2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid

C39H38N4O6S — CID 69217332

IUPAC2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid
SMILESCOc1cc(COc2nn(-c3ccccc3)cc2C=Cc2csc(C(C)(C)C)n2)ccc1OCc1nc(-c2ccc(CC(=O)O)cc2)oc1C
InChIInChI=1S/C39H38N4O6S/c1-25-32(41-36(49-25)28-14-11-26(12-15-28)20-35(44)45)23-47-33-18-13-27(19-34(33)46-5)22-48-37-29(21-43(42-37)31-9-7-6-8-10-31)16-17-30-24-50-38(40-30)39(2,3)4/h6-19,21,24H,20,22-23H2,1-5H3,(H,44,45)
InChIKeyFHSJQEBKPRTJST-UHFFFAOYSA-N
MW690.82 g/mol
LogP8.55
Rot. Bonds13

About 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid

2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid (PubChem CID 69217332) has the molecular formula C39H38N4O6S and a molecular weight of 690.82 g/mol. Its IUPAC name is 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid
PubChem CID69217332
Molecular FormulaC39H38N4O6S
Molecular Weight690.82 g/mol
Exact Mass690.25
IUPAC Name2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid
SMILESCOc1cc(COc2nn(-c3ccccc3)cc2C=Cc2csc(C(C)(C)C)n2)ccc1OCc1nc(-c2ccc(CC(=O)O)cc2)oc1C
InChIInChI=1S/C39H38N4O6S/c1-25-32(41-36(49-25)28-14-11-26(12-15-28)20-35(44)45)23-47-33-18-13-27(19-34(33)46-5)22-48-37-29(21-43(42-37)31-9-7-6-8-10-31)16-17-30-24-50-38(40-30)39(2,3)4/h6-19,21,24H,20,22-23H2,1-5H3,(H,44,45)
InChIKeyFHSJQEBKPRTJST-UHFFFAOYSA-N
XLogP8.55
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
CID 86605927
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
ethyl 5-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]furan-2-carboxylate
CID 69214275
ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
CID 91397784
4-[[4-[[4-[(E)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
CID 69215594
(E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoic acid
CID 69216389
ethyl 5-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]thiophene-2-carboxylate
CID 69216156
ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate
CID 86605905
ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate
CID 86605920
3-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoyloxymethyl 2,2-dimethylpropanoate
CID 69217759
[(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
2-[(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]-1,3,4-oxadiazole
CID 69217063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid (CID 69217332) is 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid is COc1cc(COc2nn(-c3ccccc3)cc2C=Cc2csc(C(C)(C)C)n2)ccc1OCc1nc(-c2ccc(CC(=O)O)cc2)oc1C.
What is the InChIKey of 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid?
The InChIKey is FHSJQEBKPRTJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O6S/c1-25-32(41-36(49-25)28-14-11-26(12-15-28)20-35(44)45)23-47-33-18-13-27(19-34(33)46-5)22-48-37-29(21-43(42-37)31-9-7-6-8-10-31)16-17-30-24-50-38(40-30)39(2,3)4/h6-19,21,24H,20,22-23H2,1-5H3,(H,44,45).
What are the key properties of 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid?
2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid has a molecular weight of 690.82 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 69217332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).