2,4-bis(3,4-dicyanophenoxy)benzoic acid

C23H10N4O4 — CID 163338949

IUPAC2,4-bis(3,4-dicyanophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccc(C(=O)O)c(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N
InChIInChI=1S/C23H10N4O4/c24-10-14-1-3-18(7-16(14)12-26)30-20-5-6-21(23(28)29)22(9-20)31-19-4-2-15(11-25)17(8-19)13-27/h1-9H,(H,28,29)
InChIKeyWJXUDDSZQKNKFT-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.46
Rot. Bonds5

About 2,4-bis(3,4-dicyanophenoxy)benzoic acid

2,4-bis(3,4-dicyanophenoxy)benzoic acid (PubChem CID 163338949) has the molecular formula C23H10N4O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2,4-bis(3,4-dicyanophenoxy)benzoic acid.

Molecular Properties

Compound Name2,4-bis(3,4-dicyanophenoxy)benzoic acid
PubChem CID163338949
Molecular FormulaC23H10N4O4
Molecular Weight406.36 g/mol
Exact Mass406.07
IUPAC Name2,4-bis(3,4-dicyanophenoxy)benzoic acid
SMILESN#Cc1ccc(Oc2ccc(C(=O)O)c(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N
InChIInChI=1S/C23H10N4O4/c24-10-14-1-3-18(7-16(14)12-26)30-20-5-6-21(23(28)29)22(9-20)31-19-4-2-15(11-25)17(8-19)13-27/h1-9H,(H,28,29)
InChIKeyWJXUDDSZQKNKFT-UHFFFAOYSA-N
XLogP4.46
TPSA150.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 62944909
4-(3,4-diphenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667750
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
2-(3-bromo-4-cyanophenoxy)benzoic acid
CID 107281295
2-(2-cyano-5-methoxyphenoxy)-4-methylbenzoic acid
CID 81301510
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
4-(3-bromo-4-cyano-2-fluorophenoxy)-2-methylbenzoic acid
CID 107672641
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,4-dicyanophenoxy)benzoic acid?
The IUPAC name of 2,4-bis(3,4-dicyanophenoxy)benzoic acid (CID 163338949) is 2,4-bis(3,4-dicyanophenoxy)benzoic acid.
What is the SMILES notation for 2,4-bis(3,4-dicyanophenoxy)benzoic acid?
The canonical SMILES for 2,4-bis(3,4-dicyanophenoxy)benzoic acid is N#Cc1ccc(Oc2ccc(C(=O)O)c(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N.
What is the InChIKey of 2,4-bis(3,4-dicyanophenoxy)benzoic acid?
The InChIKey is WJXUDDSZQKNKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10N4O4/c24-10-14-1-3-18(7-16(14)12-26)30-20-5-6-21(23(28)29)22(9-20)31-19-4-2-15(11-25)17(8-19)13-27/h1-9H,(H,28,29).
What are the key properties of 2,4-bis(3,4-dicyanophenoxy)benzoic acid?
2,4-bis(3,4-dicyanophenoxy)benzoic acid has a molecular weight of 406.36 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,4-dicyanophenoxy)benzoic acid is sourced from PubChem (CID 163338949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).