2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid

C17H16N2O3 — CID 22038965

IUPAC2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
SMILESCCc1ccc(O)c(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C17H16N2O3/c1-2-11-5-8-15(20)14(9-11)16(17(21)22)19-13-6-3-12(10-18)4-7-13/h3-9,16,19-20H,2H2,1H3,(H,21,22)
InChIKeyOHRABJOINWZKDB-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.06
Rot. Bonds5

About 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid

2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid (PubChem CID 22038965) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
PubChem CID22038965
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
SMILESCCc1ccc(O)c(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C17H16N2O3/c1-2-11-5-8-15(20)14(9-11)16(17(21)22)19-13-6-3-12(10-18)4-7-13/h3-9,16,19-20H,2H2,1H3,(H,21,22)
InChIKeyOHRABJOINWZKDB-UHFFFAOYSA-N
XLogP3.06
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
CID 22040156
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
methyl 2-(4-cyanoanilino)-2-[2-[(2,5-difluorophenyl)methoxy]-5-ethylphenyl]acetate
CID 139927889
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid
CID 22039162
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid (CID 22038965) is 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid is CCc1ccc(O)c(C(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid?
The InChIKey is OHRABJOINWZKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-11-5-8-15(20)14(9-11)16(17(21)22)19-13-6-3-12(10-18)4-7-13/h3-9,16,19-20H,2H2,1H3,(H,21,22).
What are the key properties of 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid?
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid has a molecular weight of 296.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid is sourced from PubChem (CID 22038965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).