2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid

C30H27N3O6 — CID 69431218

IUPAC2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid
SMILESCOc1cc(COc2nn(-c3ccccc3)cc2CC(=O)O)ccc1OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C30H27N3O6/c1-20-25(31-29(39-20)22-9-5-3-6-10-22)19-37-26-14-13-21(15-27(26)36-2)18-38-30-23(16-28(34)35)17-33(32-30)24-11-7-4-8-12-24/h3-15,17H,16,18-19H2,1-2H3,(H,34,35)
InChIKeyRHUOOQWBEOHWOI-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.63
Rot. Bonds11

About 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid

2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid (PubChem CID 69431218) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid
PubChem CID69431218
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Name2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid
SMILESCOc1cc(COc2nn(-c3ccccc3)cc2CC(=O)O)ccc1OCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C30H27N3O6/c1-20-25(31-29(39-20)22-9-5-3-6-10-22)19-37-26-14-13-21(15-27(26)36-2)18-38-30-23(16-28(34)35)17-33(32-30)24-11-7-4-8-12-24/h3-15,17H,16,18-19H2,1-2H3,(H,34,35)
InChIKeyRHUOOQWBEOHWOI-UHFFFAOYSA-N
XLogP5.63
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-methylpyrazole-4-carboxamide
CID 69217464
[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 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
N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide
CID 86605795
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
[(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid
CID 23076386
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
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole
CID 86605854
[(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid?
The IUPAC name of 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) is 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid is COc1cc(COc2nn(-c3ccccc3)cc2CC(=O)O)ccc1OCc1nc(-c2ccccc2)oc1C.
What is the InChIKey of 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid?
The InChIKey is RHUOOQWBEOHWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-20-25(31-29(39-20)22-9-5-3-6-10-22)19-37-26-14-13-21(15-27(26)36-2)18-38-30-23(16-28(34)35)17-33(32-30)24-11-7-4-8-12-24/h3-15,17H,16,18-19H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid?
2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid has a molecular weight of 525.56 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 69431218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).