4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole

C67H62Cl3O11P3 — CID 91260956

IUPAC4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole
SMILESCCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2.COc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2
InChIInChI=1S/C23H22ClO4P.C22H20ClO4P.C22H20ClO3P/c1-4-26-18-15-19(20(24)22-21(18)27-23(2,3)28-22)29(25,16-11-7-5-8-12-16)17-13-9-6-10-14-17;1-22(2)26-20-17(25-3)14-18(19(23)21(20)27-22)28(24,15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-15-14-18(19(23)21-20(15)25-22(2,3)26-21)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h5-15H,4H2,1-3H3;4-14H,1-3H3;4-14H,1-3H3
InChIKeyBYYKMUFTDUENFJ-UHFFFAOYSA-N
MW1242.50 g/mol
LogP14.18
Rot. Bonds12

About 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole

4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole (PubChem CID 91260956) has the molecular formula C67H62Cl3O11P3 and a molecular weight of 1242.50 g/mol. Its IUPAC name is 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole
PubChem CID91260956
Molecular FormulaC67H62Cl3O11P3
Molecular Weight1242.50 g/mol
Exact Mass1240.26
IUPAC Name4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole
SMILESCCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2.COc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2
InChIInChI=1S/C23H22ClO4P.C22H20ClO4P.C22H20ClO3P/c1-4-26-18-15-19(20(24)22-21(18)27-23(2,3)28-22)29(25,16-11-7-5-8-12-16)17-13-9-6-10-14-17;1-22(2)26-20-17(25-3)14-18(19(23)21(20)27-22)28(24,15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-15-14-18(19(23)21-20(15)25-22(2,3)26-21)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h5-15H,4H2,1-3H3;4-14H,1-3H3;4-14H,1-3H3
InChIKeyBYYKMUFTDUENFJ-UHFFFAOYSA-N
XLogP14.18
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.50
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole?
The IUPAC name of 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole (CID 91260956) is 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole?
The canonical SMILES for 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole is CCOc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2.COc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2.Cc1cc(P(=O)(c2ccccc2)c2ccccc2)c(Cl)c2c1OC(C)(C)O2.
What is the InChIKey of 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole?
The InChIKey is BYYKMUFTDUENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClO4P.C22H20ClO4P.C22H20ClO3P/c1-4-26-18-15-19(20(24)22-21(18)27-23(2,3)28-22)29(25,16-11-7-5-8-12-16)17-13-9-6-10-14-17;1-22(2)26-20-17(25-3)14-18(19(23)21(20)27-22)28(24,15-10-6-4-7-11-15)16-12-8-5-9-13-16;1-15-14-18(19(23)21-20(15)25-22(2,3)26-21)27(24,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h5-15H,4H2,1-3H3;4-14H,1-3H3;4-14H,1-3H3.
What are the key properties of 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole?
4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole has a molecular weight of 1242.50 g/mol, XLogP of 14.18, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-diphenylphosphoryl-7-ethoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-7-methoxy-2,2-dimethyl-1,3-benzodioxole;4-chloro-5-diphenylphosphoryl-2,2,7-trimethyl-1,3-benzodioxole is sourced from PubChem (CID 91260956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).