4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid

C25H32O5 — CID 19080428

IUPAC4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(CCC)c1OC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H32O5/c1-6-11-18-15-20(23(26)27)16-19(12-7-2)21(18)29-22(17-13-9-8-10-14-17)24(28)30-25(3,4)5/h8-10,13-16,22H,6-7,11-12H2,1-5H3,(H,26,27)
InChIKeyIGFXQTZQEBJSGT-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.75
Rot. Bonds9

About 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid (PubChem CID 19080428) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid
PubChem CID19080428
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid
SMILESCCCc1cc(C(=O)O)cc(CCC)c1OC(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C25H32O5/c1-6-11-18-15-20(23(26)27)16-19(12-7-2)21(18)29-22(17-13-9-8-10-14-17)24(28)30-25(3,4)5/h8-10,13-16,22H,6-7,11-12H2,1-5H3,(H,26,27)
InChIKeyIGFXQTZQEBJSGT-UHFFFAOYSA-N
XLogP5.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
CID 19080432
2-hydroxy-4-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 122670721
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
2-(4-propanoyl-2,6-dipropylphenoxy)-2-(4-propan-2-ylphenyl)ethanimidamide
CID 142162801
2-[[5,7-dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-phenylacetic acid
CID 10202354
tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
tert-butyl (2S)-2-(ethylcarbamoylamino)-2-phenylacetate
CID 115539468
tert-butyl (2R)-3-methyl-2-[[[(1S)-1-phenylethyl]amino]methyl]butanoate
CID 11781293
ethyl 2-iodooxy-2-phenylacetate
CID 70900074

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid (CID 19080428) is 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid is CCCc1cc(C(=O)O)cc(CCC)c1OC(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid?
The InChIKey is IGFXQTZQEBJSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-6-11-18-15-20(23(26)27)16-19(12-7-2)21(18)29-22(17-13-9-8-10-14-17)24(28)30-25(3,4)5/h8-10,13-16,22H,6-7,11-12H2,1-5H3,(H,26,27).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid?
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]-3,5-dipropylbenzoic acid is sourced from PubChem (CID 19080428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).