4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile

C20H24Cl2N2O4 — CID 139757771

IUPAC4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CC(C)Oc1c(Cl)c(Cl)c(OCC2COC(C)(C)O2)c(C#N)c1C#N
InChIInChI=1S/C20H24Cl2N2O4/c1-11(2)6-12(3)27-19-15(8-24)14(7-23)18(16(21)17(19)22)25-9-13-10-26-20(4,5)28-13/h11-13H,6,9-10H2,1-5H3
InChIKeyMELUNHRVZFNENS-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.08
Rot. Bonds7

About 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile

4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile (PubChem CID 139757771) has the molecular formula C20H24Cl2N2O4 and a molecular weight of 427.33 g/mol. Its IUPAC name is 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
PubChem CID139757771
Molecular FormulaC20H24Cl2N2O4
Molecular Weight427.33 g/mol
Exact Mass426.11
IUPAC Name4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile
SMILESCC(C)CC(C)Oc1c(Cl)c(Cl)c(OCC2COC(C)(C)O2)c(C#N)c1C#N
InChIInChI=1S/C20H24Cl2N2O4/c1-11(2)6-12(3)27-19-15(8-24)14(7-23)18(16(21)17(19)22)25-9-13-10-26-20(4,5)28-13/h11-13H,6,9-10H2,1-5H3
InChIKeyMELUNHRVZFNENS-UHFFFAOYSA-N
XLogP5.08
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile (CID 139757771) is 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile is CC(C)CC(C)Oc1c(Cl)c(Cl)c(OCC2COC(C)(C)O2)c(C#N)c1C#N.
What is the InChIKey of 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
The InChIKey is MELUNHRVZFNENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O4/c1-11(2)6-12(3)27-19-15(8-24)14(7-23)18(16(21)17(19)22)25-9-13-10-26-20(4,5)28-13/h11-13H,6,9-10H2,1-5H3.
What are the key properties of 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile?
4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile has a molecular weight of 427.33 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(4-methylpentan-2-yloxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139757771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).