3-ethoxycarbonyloxy-2-phenylbenzoic acid

C16H14O5 — CID 141455152

IUPAC3-ethoxycarbonyloxy-2-phenylbenzoic acid
SMILESCCOC(=O)Oc1cccc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H14O5/c1-2-20-16(19)21-13-10-6-9-12(15(17)18)14(13)11-7-4-3-5-8-11/h3-10H,2H2,1H3,(H,17,18)
InChIKeyTXILPIQROZYPHS-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.59
Rot. Bonds4

About 3-ethoxycarbonyloxy-2-phenylbenzoic acid

3-ethoxycarbonyloxy-2-phenylbenzoic acid (PubChem CID 141455152) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-ethoxycarbonyloxy-2-phenylbenzoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyloxy-2-phenylbenzoic acid
PubChem CID141455152
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name3-ethoxycarbonyloxy-2-phenylbenzoic acid
SMILESCCOC(=O)Oc1cccc(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C16H14O5/c1-2-20-16(19)21-13-10-6-9-12(15(17)18)14(13)11-7-4-3-5-8-11/h3-10H,2H2,1H3,(H,17,18)
InChIKeyTXILPIQROZYPHS-UHFFFAOYSA-N
XLogP3.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyloxy-2-phenylbenzoic acid?
The IUPAC name of 3-ethoxycarbonyloxy-2-phenylbenzoic acid (CID 141455152) is 3-ethoxycarbonyloxy-2-phenylbenzoic acid.
What is the SMILES notation for 3-ethoxycarbonyloxy-2-phenylbenzoic acid?
The canonical SMILES for 3-ethoxycarbonyloxy-2-phenylbenzoic acid is CCOC(=O)Oc1cccc(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 3-ethoxycarbonyloxy-2-phenylbenzoic acid?
The InChIKey is TXILPIQROZYPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-2-20-16(19)21-13-10-6-9-12(15(17)18)14(13)11-7-4-3-5-8-11/h3-10H,2H2,1H3,(H,17,18).
What are the key properties of 3-ethoxycarbonyloxy-2-phenylbenzoic acid?
3-ethoxycarbonyloxy-2-phenylbenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyloxy-2-phenylbenzoic acid is sourced from PubChem (CID 141455152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).