2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid

C18H13N3O4 — CID 168545096

IUPAC2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
SMILESCOc1ccccc1Oc1ccc(NC=C(C#N)C#N)c(C(=O)O)c1
InChIInChI=1S/C18H13N3O4/c1-24-16-4-2-3-5-17(16)25-13-6-7-15(14(8-13)18(22)23)21-11-12(9-19)10-20/h2-8,11,21H,1H3,(H,22,23)
InChIKeyBXEYXZYOZNUSEU-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.53
Rot. Bonds6

About 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid

2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid (PubChem CID 168545096) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
PubChem CID168545096
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
SMILESCOc1ccccc1Oc1ccc(NC=C(C#N)C#N)c(C(=O)O)c1
InChIInChI=1S/C18H13N3O4/c1-24-16-4-2-3-5-17(16)25-13-6-7-15(14(8-13)18(22)23)21-11-12(9-19)10-20/h2-8,11,21H,1H3,(H,22,23)
InChIKeyBXEYXZYOZNUSEU-UHFFFAOYSA-N
XLogP3.53
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610312
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168542179
3-(2,2-dicyanoethenylamino)-4-methoxy-N-phenylbenzamide
CID 168541185
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
CID 168543006
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
methyl 2-amino-5-(2-methoxyphenoxy)benzoate
CID 61306841
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
2-[(2-butoxyanilino)methylidene]propanedinitrile
CID 17134986
N-[2-(2,2-dicyanoethenylamino)-4-methoxyphenyl]methanesulfonamide
CID 168545331
2-bromo-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541783
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid?
The IUPAC name of 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid (CID 168545096) is 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid.
What is the SMILES notation for 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid?
The canonical SMILES for 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid is COc1ccccc1Oc1ccc(NC=C(C#N)C#N)c(C(=O)O)c1.
What is the InChIKey of 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid?
The InChIKey is BXEYXZYOZNUSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-24-16-4-2-3-5-17(16)25-13-6-7-15(14(8-13)18(22)23)21-11-12(9-19)10-20/h2-8,11,21H,1H3,(H,22,23).
What are the key properties of 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid?
2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid has a molecular weight of 335.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid is sourced from PubChem (CID 168545096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).