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

C19H22Cl2N2O5 — CID 139757770

IUPAC4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)OCCOc1c(Cl)c(Cl)c(OCC2COC(C)(C)O2)c(C#N)c1C#N
InChIInChI=1S/C19H22Cl2N2O5/c1-11(2)24-5-6-25-17-13(7-22)14(8-23)18(16(21)15(17)20)26-9-12-10-27-19(3,4)28-12/h11-12H,5-6,9-10H2,1-4H3
InChIKeyYQFVXUWOAZZRHU-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.07
Rot. Bonds8

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

4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile (PubChem CID 139757770) has the molecular formula C19H22Cl2N2O5 and a molecular weight of 429.30 g/mol. Its IUPAC name is 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile
PubChem CID139757770
Molecular FormulaC19H22Cl2N2O5
Molecular Weight429.30 g/mol
Exact Mass428.09
IUPAC Name4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)OCCOc1c(Cl)c(Cl)c(OCC2COC(C)(C)O2)c(C#N)c1C#N
InChIInChI=1S/C19H22Cl2N2O5/c1-11(2)24-5-6-25-17-13(7-22)14(8-23)18(16(21)15(17)20)26-9-12-10-27-19(3,4)28-12/h11-12H,5-6,9-10H2,1-4H3
InChIKeyYQFVXUWOAZZRHU-UHFFFAOYSA-N
XLogP4.07
TPSA93.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile (CID 139757770) is 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile is CC(C)OCCOc1c(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-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is YQFVXUWOAZZRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O5/c1-11(2)24-5-6-25-17-13(7-22)14(8-23)18(16(21)15(17)20)26-9-12-10-27-19(3,4)28-12/h11-12H,5-6,9-10H2,1-4H3.
What are the key properties of 4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile?
4,5-dichloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 429.30 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-propan-2-yloxyethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139757770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).