2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid

C21H16O12 — CID 123861760

IUPAC2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
SMILESCC(COC(=O)c1cc(C(=O)O)ccc1C(=O)O)OC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C21H16O12/c1-9(33-21(31)15-7-11(17(24)25)3-5-13(15)19(28)29)8-32-20(30)14-6-10(16(22)23)2-4-12(14)18(26)27/h2-7,9H,8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyNVHXRXAXRIFLNS-UHFFFAOYSA-N
MW460.35 g/mol
LogP1.88
Rot. Bonds9

About 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid

2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid (PubChem CID 123861760) has the molecular formula C21H16O12 and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid.

Molecular Properties

Compound Name2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
PubChem CID123861760
Molecular FormulaC21H16O12
Molecular Weight460.35 g/mol
Exact Mass460.06
IUPAC Name2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid
SMILESCC(COC(=O)c1cc(C(=O)O)ccc1C(=O)O)OC(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C21H16O12/c1-9(33-21(31)15-7-11(17(24)25)3-5-13(15)19(28)29)8-32-20(30)14-6-10(16(22)23)2-4-12(14)18(26)27/h2-7,9H,8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyNVHXRXAXRIFLNS-UHFFFAOYSA-N
XLogP1.88
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
2-hexadecan-8-yloxycarbonylterephthalic acid
CID 67228462
4-(2-hydroxypropoxycarbonyl)-3-(2-hydroxypropyl)benzoic acid
CID 67630711
2-(2-hydroxy-5-methyl-4-oxohex-5-en-3-yl)oxycarbonylterephthalic acid
CID 54338839
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
3-[[3-(carboxymethyl)-3-hydroxy-4-oxo-4-propan-2-yloxybutanoyl]oxymethoxycarbonyl]-4-(2-methylpropoxycarbonyl)benzoic acid
CID 158016001
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid?
The IUPAC name of 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid (CID 123861760) is 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid.
What is the SMILES notation for 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid?
The canonical SMILES for 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid is CC(COC(=O)c1cc(C(=O)O)ccc1C(=O)O)OC(=O)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid?
The InChIKey is NVHXRXAXRIFLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O12/c1-9(33-21(31)15-7-11(17(24)25)3-5-13(15)19(28)29)8-32-20(30)14-6-10(16(22)23)2-4-12(14)18(26)27/h2-7,9H,8H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid?
2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid has a molecular weight of 460.35 g/mol, XLogP of 1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dicarboxybenzoyl)oxypropoxycarbonyl]terephthalic acid is sourced from PubChem (CID 123861760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).