[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate

C20H16O4 — CID 89324532

IUPAC[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate
SMILESO=C(Oc1ccc(C(=O)c2ccccc2O)cc1)C1=CCCC=C1
InChIInChI=1S/C20H16O4/c21-18-9-5-4-8-17(18)19(22)14-10-12-16(13-11-14)24-20(23)15-6-2-1-3-7-15/h2,4-13,21H,1,3H2
InChIKeyKOBJITBMGSUGGQ-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.81
Rot. Bonds4

About [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate

[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate (PubChem CID 89324532) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate
PubChem CID89324532
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate
SMILESO=C(Oc1ccc(C(=O)c2ccccc2O)cc1)C1=CCCC=C1
InChIInChI=1S/C20H16O4/c21-18-9-5-4-8-17(18)19(22)14-10-12-16(13-11-14)24-20(23)15-6-2-1-3-7-15/h2,4-13,21H,1,3H2
InChIKeyKOBJITBMGSUGGQ-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate (CID 89324532) is [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate is O=C(Oc1ccc(C(=O)c2ccccc2O)cc1)C1=CCCC=C1.
What is the InChIKey of [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is KOBJITBMGSUGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c21-18-9-5-4-8-17(18)19(22)14-10-12-16(13-11-14)24-20(23)15-6-2-1-3-7-15/h2,4-13,21H,1,3H2.
What are the key properties of [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate?
[4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 320.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxybenzoyl)phenyl] cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 89324532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).