3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid

C24H27NO8 — CID 137245197

IUPAC3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(COc2cccc(C3=NOC(CC(=O)OC(C)(C)C)(C(=O)O)C3)c2O)cc1
InChIInChI=1S/C24H27NO8/c1-23(2,3)32-20(26)13-24(22(28)29)12-18(25-33-24)17-6-5-7-19(21(17)27)31-14-15-8-10-16(30-4)11-9-15/h5-11,27H,12-14H2,1-4H3,(H,28,29)
InChIKeyPGRMBLUIFXADBJ-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.66
Rot. Bonds8

About 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid

3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 137245197) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID137245197
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCOc1ccc(COc2cccc(C3=NOC(CC(=O)OC(C)(C)C)(C(=O)O)C3)c2O)cc1
InChIInChI=1S/C24H27NO8/c1-23(2,3)32-20(26)13-24(22(28)29)12-18(25-33-24)17-6-5-7-19(21(17)27)31-14-15-8-10-16(30-4)11-9-15/h5-11,27H,12-14H2,1-4H3,(H,28,29)
InChIKeyPGRMBLUIFXADBJ-UHFFFAOYSA-N
XLogP3.66
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-(6-phenylmethoxy-2,3-dihydro-1-benzofuran-4-yl)-4H-1,2-oxazole-5-carboxylic acid
CID 134205057
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
2-[5-(tert-butylcarbamoyl)-3-(4-methoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 4974682
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 118292789
(5S)-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 7263720
4-[(4-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 175937035
2-(1,3-dioxolan-2-yl)-3-[(4-methoxyphenyl)methoxy]phenol
CID 170171124
4-[(4-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10543106
tert-butyl 2-[3-acetyl-5-bromo-6-[(4-methoxyphenyl)methoxy]indol-1-yl]acetate
CID 140882311
tert-butyl 3-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propanoate
CID 56799349
tert-butyl 6-bromo-7-[(4-methoxyphenyl)methoxy]-3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 134958000

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid (CID 137245197) is 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid is COc1ccc(COc2cccc(C3=NOC(CC(=O)OC(C)(C)C)(C(=O)O)C3)c2O)cc1.
What is the InChIKey of 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is PGRMBLUIFXADBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO8/c1-23(2,3)32-20(26)13-24(22(28)29)12-18(25-33-24)17-6-5-7-19(21(17)27)31-14-15-8-10-16(30-4)11-9-15/h5-11,27H,12-14H2,1-4H3,(H,28,29).
What are the key properties of 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid?
3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 457.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 137245197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).