5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid

C19H12N4O4 — CID 168610312

IUPAC5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCOc1ccccc1Oc1ccc(NC(C#N)=C(C#N)C#N)c(C(=O)O)c1
InChIInChI=1S/C19H12N4O4/c1-26-17-4-2-3-5-18(17)27-13-6-7-15(14(8-13)19(24)25)23-16(11-22)12(9-20)10-21/h2-8,23H,1H3,(H,24,25)
InChIKeyJYSIZMFLZDOUIP-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.42
Rot. Bonds6

About 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid

5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid (PubChem CID 168610312) has the molecular formula C19H12N4O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid.

Molecular Properties

Compound Name5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
PubChem CID168610312
Molecular FormulaC19H12N4O4
Molecular Weight360.33 g/mol
Exact Mass360.09
IUPAC Name5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid
SMILESCOc1ccccc1Oc1ccc(NC(C#N)=C(C#N)C#N)c(C(=O)O)c1
InChIInChI=1S/C19H12N4O4/c1-26-17-4-2-3-5-18(17)27-13-6-7-15(14(8-13)19(24)25)23-16(11-22)12(9-20)10-21/h2-8,23H,1H3,(H,24,25)
InChIKeyJYSIZMFLZDOUIP-UHFFFAOYSA-N
XLogP3.42
TPSA139.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dicyanoethenylamino)-5-(2-methoxyphenoxy)benzoic acid
CID 168545096
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
5-iodo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606431
5-chloro-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610808
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
2-(4-acetyl-2-methoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168607608
5-ethylsulfanyl-2-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610714
methyl 2-amino-5-(2-methoxyphenoxy)benzoate
CID 61306841
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
methyl 2-[4-methoxy-3-(1,2,2-tricyanoethenylamino)phenoxy]acetate
CID 168607787

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The IUPAC name of 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid (CID 168610312) is 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid.
What is the SMILES notation for 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The canonical SMILES for 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid is COc1ccccc1Oc1ccc(NC(C#N)=C(C#N)C#N)c(C(=O)O)c1.
What is the InChIKey of 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid?
The InChIKey is JYSIZMFLZDOUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O4/c1-26-17-4-2-3-5-18(17)27-13-6-7-15(14(8-13)19(24)25)23-16(11-22)12(9-20)10-21/h2-8,23H,1H3,(H,24,25).
What are the key properties of 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid?
5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid has a molecular weight of 360.33 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenoxy)-2-(1,2,2-tricyanoethenylamino)benzoic acid is sourced from PubChem (CID 168610312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).