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

C25H27NO7 — CID 134205057

IUPAC5-[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
SMILESCC(C)(C)OC(=O)CC1(C(=O)O)CC(c2cc(OCc3ccccc3)cc3c2CCO3)=NO1
InChIInChI=1S/C25H27NO7/c1-24(2,3)32-22(27)14-25(23(28)29)13-20(26-33-25)19-11-17(12-21-18(19)9-10-30-21)31-15-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-15H2,1-3H3,(H,28,29)
InChIKeyBILLTHPSBAKOHM-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.88
Rot. Bonds7

About 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

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 (PubChem CID 134205057) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID134205057
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name5-[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
SMILESCC(C)(C)OC(=O)CC1(C(=O)O)CC(c2cc(OCc3ccccc3)cc3c2CCO3)=NO1
InChIInChI=1S/C25H27NO7/c1-24(2,3)32-22(27)14-25(23(28)29)13-20(26-33-25)19-11-17(12-21-18(19)9-10-30-21)31-15-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-15H2,1-3H3,(H,28,29)
InChIKeyBILLTHPSBAKOHM-UHFFFAOYSA-N
XLogP3.88
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[3-(2-bromo-5-phenylmethoxyphenyl)-5-(2-iminoazaniumylideneacetyl)-4H-1,2-oxazol-5-yl]acetate
CID 118292834
5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene
CID 123448415
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
5-benzyl-3-(phenoxymethyl)-4H-1,2-oxazole-5-carboxylic acid
CID 163398280
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466
tert-butyl 2-(8-phenylmethoxyimidazo[1,2-a]pyridin-5-yl)acetate
CID 155587102
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
tert-butyl 2-(2-phenylmethoxy-6,7-dihydropyrido[1,2-a]indol-9-yl)acetate
CID 69416960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC1(C(=O)O)CC(c2cc(OCc3ccccc3)cc3c2CCO3)=NO1.
What is the InChIKey of 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?
The InChIKey is BILLTHPSBAKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-24(2,3)32-22(27)14-25(23(28)29)13-20(26-33-25)19-11-17(12-21-18(19)9-10-30-21)31-15-16-7-5-4-6-8-16/h4-8,11-12H,9-10,13-15H2,1-3H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 453.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134205057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).