ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

C29H27Cl2NO6 — CID 11318916

IUPACethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C29H27Cl2NO6/c1-2-36-26(34)27-18-28(21-8-12-23(30)13-9-21,22-10-14-24(31)15-11-22)37-38-29(27,35)16-17-32(19-27)25(33)20-6-4-3-5-7-20/h3-15,35H,2,16-19H2,1H3
InChIKeySSCBJKPUIQSNSL-UHFFFAOYSA-N
MW556.44 g/mol
LogP5.37
Rot. Bonds5

About ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate

ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (PubChem CID 11318916) has the molecular formula C29H27Cl2NO6 and a molecular weight of 556.44 g/mol. Its IUPAC name is ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
PubChem CID11318916
Molecular FormulaC29H27Cl2NO6
Molecular Weight556.44 g/mol
Exact Mass555.12
IUPAC Nameethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate
SMILESCCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2
InChIInChI=1S/C29H27Cl2NO6/c1-2-36-26(34)27-18-28(21-8-12-23(30)13-9-21,22-10-14-24(31)15-11-22)37-38-29(27,35)16-17-32(19-27)25(33)20-6-4-3-5-7-20/h3-15,35H,2,16-19H2,1H3
InChIKeySSCBJKPUIQSNSL-UHFFFAOYSA-N
XLogP5.37
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The IUPAC name of ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate (CID 11318916) is ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The canonical SMILES for ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is CCOC(=O)C12CN(C(=O)c3ccccc3)CCC1(O)OOC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C2.
What is the InChIKey of ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
The InChIKey is SSCBJKPUIQSNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2NO6/c1-2-36-26(34)27-18-28(21-8-12-23(30)13-9-21,22-10-14-24(31)15-11-22)37-38-29(27,35)16-17-32(19-27)25(33)20-6-4-3-5-7-20/h3-15,35H,2,16-19H2,1H3.
What are the key properties of ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate?
ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate has a molecular weight of 556.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzoyl-3,3-bis(4-chlorophenyl)-8a-hydroxy-4,5,7,8-tetrahydro-[1,2]dioxino[4,3-c]pyridine-4a-carboxylate is sourced from PubChem (CID 11318916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).