2-phenoxy-3-phenoxycarbonylbenzoic acid

C20H14O5 — CID 141175877

IUPAC2-phenoxy-3-phenoxycarbonylbenzoic acid
SMILESO=C(O)c1cccc(C(=O)Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C20H14O5/c21-19(22)16-12-7-13-17(18(16)24-14-8-3-1-4-9-14)20(23)25-15-10-5-2-6-11-15/h1-13H,(H,21,22)
InChIKeyKDIHGTZBWYNYGB-UHFFFAOYSA-N
MW334.33 g/mol
LogP4.40
Rot. Bonds5

About 2-phenoxy-3-phenoxycarbonylbenzoic acid

2-phenoxy-3-phenoxycarbonylbenzoic acid (PubChem CID 141175877) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-phenoxy-3-phenoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-phenoxy-3-phenoxycarbonylbenzoic acid
PubChem CID141175877
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name2-phenoxy-3-phenoxycarbonylbenzoic acid
SMILESO=C(O)c1cccc(C(=O)Oc2ccccc2)c1Oc1ccccc1
InChIInChI=1S/C20H14O5/c21-19(22)16-12-7-13-17(18(16)24-14-8-3-1-4-9-14)20(23)25-15-10-5-2-6-11-15/h1-13H,(H,21,22)
InChIKeyKDIHGTZBWYNYGB-UHFFFAOYSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-phenoxybenzoic acid
CID 53406644
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
phenyl 2-phenoxybenzoate
CID 2471273
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
phenyl 3-hydroxy-2-methoxybenzoate
CID 69024035
2-hydroxybenzoic acid;phenyl 2-hydroxybenzoate;phenylmercury
CID 174770539
benzene-1,4-diol;tris(2-hydroxybenzoic acid);phenyl 2-hydroxybenzoate
CID 161221289
(4-phenoxyphenyl) 2,3-dimethylbenzoate
CID 7961917
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-3-phenoxycarbonylbenzoic acid?
The IUPAC name of 2-phenoxy-3-phenoxycarbonylbenzoic acid (CID 141175877) is 2-phenoxy-3-phenoxycarbonylbenzoic acid.
What is the SMILES notation for 2-phenoxy-3-phenoxycarbonylbenzoic acid?
The canonical SMILES for 2-phenoxy-3-phenoxycarbonylbenzoic acid is O=C(O)c1cccc(C(=O)Oc2ccccc2)c1Oc1ccccc1.
What is the InChIKey of 2-phenoxy-3-phenoxycarbonylbenzoic acid?
The InChIKey is KDIHGTZBWYNYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c21-19(22)16-12-7-13-17(18(16)24-14-8-3-1-4-9-14)20(23)25-15-10-5-2-6-11-15/h1-13H,(H,21,22).
What are the key properties of 2-phenoxy-3-phenoxycarbonylbenzoic acid?
2-phenoxy-3-phenoxycarbonylbenzoic acid has a molecular weight of 334.33 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-3-phenoxycarbonylbenzoic acid is sourced from PubChem (CID 141175877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).