5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid

C24H22O6 — CID 175572490

IUPAC5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Cc1cccc(-c2ccccc2)c1-c1ccc(C(=O)O)oc1=O
InChIInChI=1S/C24H22O6/c1-24(2,3)30-20(25)14-16-10-7-11-17(15-8-5-4-6-9-15)21(16)18-12-13-19(22(26)27)29-23(18)28/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyBALWFKCWRGQJNO-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.56
Rot. Bonds5

About 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid

5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid (PubChem CID 175572490) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid
PubChem CID175572490
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Cc1cccc(-c2ccccc2)c1-c1ccc(C(=O)O)oc1=O
InChIInChI=1S/C24H22O6/c1-24(2,3)30-20(25)14-16-10-7-11-17(15-8-5-4-6-9-15)21(16)18-12-13-19(22(26)27)29-23(18)28/h4-13H,14H2,1-3H3,(H,26,27)
InChIKeyBALWFKCWRGQJNO-UHFFFAOYSA-N
XLogP4.56
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]phenyl]-6-oxopyran-2-carboxylic acid
CID 175572489
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
tert-butyl 2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]peroxyphenyl]acetate
CID 88715166
tert-butyl 2-[(4-hydroxy-2-oxo-8-phenylchromene-3-carbonyl)amino]acetate
CID 88856621
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
tert-butyl 2-(2-acetyl-1-benzofuran-7-yl)acetate
CID 10849916
tert-butyl 2-(2,3-diphenylphenyl)sulfanyloxyacetate;trifluoromethanesulfonic acid
CID 171924172
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245
tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid?
The IUPAC name of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid (CID 175572490) is 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid is CC(C)(C)OC(=O)Cc1cccc(-c2ccccc2)c1-c1ccc(C(=O)O)oc1=O.
What is the InChIKey of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid?
The InChIKey is BALWFKCWRGQJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-24(2,3)30-20(25)14-16-10-7-11-17(15-8-5-4-6-9-15)21(16)18-12-13-19(22(26)27)29-23(18)28/h4-13H,14H2,1-3H3,(H,26,27).
What are the key properties of 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid?
5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid has a molecular weight of 406.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenylphenyl]-6-oxopyran-2-carboxylic acid is sourced from PubChem (CID 175572490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).