4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile

C37H31FN4O3 — CID 15538996

IUPAC4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile
SMILESCCCCc1cc(C)cc(CCCC)c1Oc1c(C#N)c(C#N)c(F)c(Oc2ccc(C#N)cc2)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C37H31FN4O3/c1-4-6-8-27-18-24(3)19-28(9-7-5-2)34(27)45-35-32(23-42)31(22-41)33(38)36(43-29-14-10-25(20-39)11-15-29)37(35)44-30-16-12-26(21-40)13-17-30/h10-19H,4-9H2,1-3H3
InChIKeyMKCSHOJDQIWFOA-UHFFFAOYSA-N
MW598.68 g/mol
LogP9.68
Rot. Bonds12

About 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile

4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile (PubChem CID 15538996) has the molecular formula C37H31FN4O3 and a molecular weight of 598.68 g/mol. Its IUPAC name is 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile
PubChem CID15538996
Molecular FormulaC37H31FN4O3
Molecular Weight598.68 g/mol
Exact Mass598.24
IUPAC Name4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile
SMILESCCCCc1cc(C)cc(CCCC)c1Oc1c(C#N)c(C#N)c(F)c(Oc2ccc(C#N)cc2)c1Oc1ccc(C#N)cc1
InChIInChI=1S/C37H31FN4O3/c1-4-6-8-27-18-24(3)19-28(9-7-5-2)34(27)45-35-32(23-42)31(22-41)33(38)36(43-29-14-10-25(20-39)11-15-29)37(35)44-30-16-12-26(21-40)13-17-30/h10-19H,4-9H2,1-3H3
InChIKeyMKCSHOJDQIWFOA-UHFFFAOYSA-N
XLogP9.68
TPSA122.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile (CID 15538996) is 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile is CCCCc1cc(C)cc(CCCC)c1Oc1c(C#N)c(C#N)c(F)c(Oc2ccc(C#N)cc2)c1Oc1ccc(C#N)cc1.
What is the InChIKey of 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
The InChIKey is MKCSHOJDQIWFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN4O3/c1-4-6-8-27-18-24(3)19-28(9-7-5-2)34(27)45-35-32(23-42)31(22-41)33(38)36(43-29-14-10-25(20-39)11-15-29)37(35)44-30-16-12-26(21-40)13-17-30/h10-19H,4-9H2,1-3H3.
What are the key properties of 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile?
4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile has a molecular weight of 598.68 g/mol, XLogP of 9.68, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-cyanophenoxy)-3-(2,6-dibutyl-4-methylphenoxy)-6-fluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 15538996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).