2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid

C21H14O10 — CID 175511165

IUPAC2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid
SMILESC=C(CC(=O)OC(=O)c1ccccc1C(=O)O)C(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H14O10/c1-11(19(27)31-21(29)15-9-5-3-7-13(15)18(25)26)10-16(22)30-20(28)14-8-4-2-6-12(14)17(23)24/h2-9H,1,10H2,(H,23,24)(H,25,26)
InChIKeyDNJRCTXGJLFJIN-UHFFFAOYSA-N
MW426.33 g/mol
LogP2.10
Rot. Bonds7

About 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid

2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid (PubChem CID 175511165) has the molecular formula C21H14O10 and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid
PubChem CID175511165
Molecular FormulaC21H14O10
Molecular Weight426.33 g/mol
Exact Mass426.06
IUPAC Name2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid
SMILESC=C(CC(=O)OC(=O)c1ccccc1C(=O)O)C(=O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C21H14O10/c1-11(19(27)31-21(29)15-9-5-3-7-13(15)18(25)26)10-16(22)30-20(28)14-8-4-2-6-12(14)17(23)24/h2-9H,1,10H2,(H,23,24)(H,25,26)
InChIKeyDNJRCTXGJLFJIN-UHFFFAOYSA-N
XLogP2.10
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid?
The IUPAC name of 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid (CID 175511165) is 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid?
The canonical SMILES for 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid is C=C(CC(=O)OC(=O)c1ccccc1C(=O)O)C(=O)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid?
The InChIKey is DNJRCTXGJLFJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O10/c1-11(19(27)31-21(29)15-9-5-3-7-13(15)18(25)26)10-16(22)30-20(28)14-8-4-2-6-12(14)17(23)24/h2-9H,1,10H2,(H,23,24)(H,25,26).
What are the key properties of 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid?
2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid has a molecular weight of 426.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxybenzoyl)oxycarbonylbut-3-enoyloxycarbonyl]benzoic acid is sourced from PubChem (CID 175511165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).