ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate

C21H22O4 — CID 569723

IUPACethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H22O4/c1-2-25-20(23)19-17(15-9-5-3-6-10-15)13-21(24,14-18(19)22)16-11-7-4-8-12-16/h3-12,17,19,24H,2,13-14H2,1H3
InChIKeyHNXOOFNMQBRBRM-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.20
Rot. Bonds4

About ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate

ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate (PubChem CID 569723) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate
PubChem CID569723
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Nameethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CC(O)(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H22O4/c1-2-25-20(23)19-17(15-9-5-3-6-10-15)13-21(24,14-18(19)22)16-11-7-4-8-12-16/h3-12,17,19,24H,2,13-14H2,1H3
InChIKeyHNXOOFNMQBRBRM-UHFFFAOYSA-N
XLogP3.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate (CID 569723) is ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CC(O)(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate?
The InChIKey is HNXOOFNMQBRBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-2-25-20(23)19-17(15-9-5-3-6-10-15)13-21(24,14-18(19)22)16-11-7-4-8-12-16/h3-12,17,19,24H,2,13-14H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate?
ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-4,6-diphenylcyclohexane-1-carboxylate is sourced from PubChem (CID 569723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).