2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid

C19H16O8 — CID 91758756

IUPAC2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid
SMILESCC(=O)Oc1ccc(Cc2ccc(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C19H16O8/c1-10(20)26-16-5-3-12(8-14(16)18(22)23)7-13-4-6-17(27-11(2)21)15(9-13)19(24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGVSPKHDXKWBSBV-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.52
Rot. Bonds6

About 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid

2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid (PubChem CID 91758756) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid
PubChem CID91758756
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Name2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid
SMILESCC(=O)Oc1ccc(Cc2ccc(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C19H16O8/c1-10(20)26-16-5-3-12(8-14(16)18(22)23)7-13-4-6-17(27-11(2)21)15(9-13)19(24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGVSPKHDXKWBSBV-UHFFFAOYSA-N
XLogP2.52
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid?
The IUPAC name of 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid (CID 91758756) is 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid?
The canonical SMILES for 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid is CC(=O)Oc1ccc(Cc2ccc(OC(C)=O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid?
The InChIKey is GVSPKHDXKWBSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O8/c1-10(20)26-16-5-3-12(8-14(16)18(22)23)7-13-4-6-17(27-11(2)21)15(9-13)19(24)25/h3-6,8-9H,7H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid?
2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid has a molecular weight of 372.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-[(4-acetyloxy-3-carboxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 91758756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).