2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

C34H26Cl2N4O6 — CID 90015377

IUPAC2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Oc2ccc(Cl)cc2)c(C#N)c1OC(C)C.N#Cc1cc(O)c(O)c(C#N)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3.C14H7ClN2O3/c1-12(2)24-18-9-14(10-22)19(17(11-23)20(18)25-13(3)4)26-16-7-5-15(21)6-8-16;15-9-1-3-10(4-2-9)20-14-8(6-16)5-12(18)13(19)11(14)7-17/h5-9,12-13H,1-4H3;1-5,18-19H
InChIKeyVRWUFXRYGYPFMC-UHFFFAOYSA-N
MW657.51 g/mol
LogP8.74
Rot. Bonds8

About 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (PubChem CID 90015377) has the molecular formula C34H26Cl2N4O6 and a molecular weight of 657.51 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
PubChem CID90015377
Molecular FormulaC34H26Cl2N4O6
Molecular Weight657.51 g/mol
Exact Mass656.12
IUPAC Name2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCC(C)Oc1cc(C#N)c(Oc2ccc(Cl)cc2)c(C#N)c1OC(C)C.N#Cc1cc(O)c(O)c(C#N)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O3.C14H7ClN2O3/c1-12(2)24-18-9-14(10-22)19(17(11-23)20(18)25-13(3)4)26-16-7-5-15(21)6-8-16;15-9-1-3-10(4-2-9)20-14-8(6-16)5-12(18)13(19)11(14)7-17/h5-9,12-13H,1-4H3;1-5,18-19H
InChIKeyVRWUFXRYGYPFMC-UHFFFAOYSA-N
XLogP8.74
TPSA172.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.51
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (CID 90015377) is 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is CC(C)Oc1cc(C#N)c(Oc2ccc(Cl)cc2)c(C#N)c1OC(C)C.N#Cc1cc(O)c(O)c(C#N)c1Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The InChIKey is VRWUFXRYGYPFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3.C14H7ClN2O3/c1-12(2)24-18-9-14(10-22)19(17(11-23)20(18)25-13(3)4)26-16-7-5-15(21)6-8-16;15-9-1-3-10(4-2-9)20-14-8(6-16)5-12(18)13(19)11(14)7-17/h5-9,12-13H,1-4H3;1-5,18-19H.
What are the key properties of 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile has a molecular weight of 657.51 g/mol, XLogP of 8.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).