3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid

C20H16O6 — CID 160707862

IUPAC3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2(Oc3cccc(C(=O)O)c3)C=CC=CC2)c1
InChIInChI=1S/C20H16O6/c21-18(22)14-6-4-8-16(12-14)25-20(10-2-1-3-11-20)26-17-9-5-7-15(13-17)19(23)24/h1-10,12-13H,11H2,(H,21,22)(H,23,24)
InChIKeyRRLSATUZZUKXEF-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.75
Rot. Bonds6

About 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid

3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid (PubChem CID 160707862) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid
PubChem CID160707862
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2(Oc3cccc(C(=O)O)c3)C=CC=CC2)c1
InChIInChI=1S/C20H16O6/c21-18(22)14-6-4-8-16(12-14)25-20(10-2-1-3-11-20)26-17-9-5-7-15(13-17)19(23)24/h1-10,12-13H,11H2,(H,21,22)(H,23,24)
InChIKeyRRLSATUZZUKXEF-UHFFFAOYSA-N
XLogP3.75
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid?
The IUPAC name of 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid (CID 160707862) is 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid.
What is the SMILES notation for 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid?
The canonical SMILES for 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid is O=C(O)c1cccc(OC2(Oc3cccc(C(=O)O)c3)C=CC=CC2)c1.
What is the InChIKey of 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid?
The InChIKey is RRLSATUZZUKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c21-18(22)14-6-4-8-16(12-14)25-20(10-2-1-3-11-20)26-17-9-5-7-15(13-17)19(23)24/h1-10,12-13H,11H2,(H,21,22)(H,23,24).
What are the key properties of 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid?
3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid has a molecular weight of 352.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-carboxyphenoxy)cyclohexa-2,4-dien-1-yl]oxybenzoic acid is sourced from PubChem (CID 160707862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).