3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one

C24H19Cl2NO4 — CID 134928804

IUPAC3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one
SMILESCC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)c1ccccc1NC2=O
InChIInChI=1S/C24H19Cl2NO4/c1-22-14-23(15-6-10-17(25)11-7-15,16-8-12-18(26)13-9-16)30-31-24(22,29)19-4-2-3-5-20(19)27-21(22)28/h2-13,29H,14H2,1H3,(H,27,28)
InChIKeyBCHOTRQADOYYIV-UHFFFAOYSA-N
MW456.33 g/mol
LogP5.39
Rot. Bonds2

About 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one

3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one (PubChem CID 134928804) has the molecular formula C24H19Cl2NO4 and a molecular weight of 456.33 g/mol. Its IUPAC name is 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one.

Molecular Properties

Compound Name3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one
PubChem CID134928804
Molecular FormulaC24H19Cl2NO4
Molecular Weight456.33 g/mol
Exact Mass455.07
IUPAC Name3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one
SMILESCC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)c1ccccc1NC2=O
InChIInChI=1S/C24H19Cl2NO4/c1-22-14-23(15-6-10-17(25)11-7-15,16-8-12-18(26)13-9-16)30-31-24(22,29)19-4-2-3-5-20(19)27-21(22)28/h2-13,29H,14H2,1H3,(H,27,28)
InChIKeyBCHOTRQADOYYIV-UHFFFAOYSA-N
XLogP5.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one?
The IUPAC name of 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one (CID 134928804) is 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one.
What is the SMILES notation for 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one?
The canonical SMILES for 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one is CC12CC(c3ccc(Cl)cc3)(c3ccc(Cl)cc3)OOC1(O)c1ccccc1NC2=O.
What is the InChIKey of 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one?
The InChIKey is BCHOTRQADOYYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO4/c1-22-14-23(15-6-10-17(25)11-7-15,16-8-12-18(26)13-9-16)30-31-24(22,29)19-4-2-3-5-20(19)27-21(22)28/h2-13,29H,14H2,1H3,(H,27,28).
What are the key properties of 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one?
3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one has a molecular weight of 456.33 g/mol, XLogP of 5.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-chlorophenyl)-10b-hydroxy-4a-methyl-4,6-dihydro-[1,2]dioxino[4,3-c]quinolin-5-one is sourced from PubChem (CID 134928804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).