2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid

C22H20O7 — CID 175929562

IUPAC2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid
SMILESCC(=O)c1c(C(=O)O)cccc1C1COCC1c1cccc(C(=O)O)c1C(C)=O
InChIInChI=1S/C22H20O7/c1-11(23)19-13(5-3-7-15(19)21(25)26)17-9-29-10-18(17)14-6-4-8-16(22(27)28)20(14)12(2)24/h3-8,17-18H,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyOZDVZNOQWDSMCJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.39
Rot. Bonds6

About 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid

2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid (PubChem CID 175929562) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid
PubChem CID175929562
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid
SMILESCC(=O)c1c(C(=O)O)cccc1C1COCC1c1cccc(C(=O)O)c1C(C)=O
InChIInChI=1S/C22H20O7/c1-11(23)19-13(5-3-7-15(19)21(25)26)17-9-29-10-18(17)14-6-4-8-16(22(27)28)20(14)12(2)24/h3-8,17-18H,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyOZDVZNOQWDSMCJ-UHFFFAOYSA-N
XLogP3.39
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid?
The IUPAC name of 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid (CID 175929562) is 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid.
What is the SMILES notation for 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid?
The canonical SMILES for 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid is CC(=O)c1c(C(=O)O)cccc1C1COCC1c1cccc(C(=O)O)c1C(C)=O.
What is the InChIKey of 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid?
The InChIKey is OZDVZNOQWDSMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-11(23)19-13(5-3-7-15(19)21(25)26)17-9-29-10-18(17)14-6-4-8-16(22(27)28)20(14)12(2)24/h3-8,17-18H,9-10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid?
2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-[4-(2-acetyl-3-carboxyphenyl)oxolan-3-yl]benzoic acid is sourced from PubChem (CID 175929562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).