2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid

C20H23NO3 — CID 139627310

IUPAC2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1cccc(Nc2cc(C)c(O)c(C)c2C)c1)C(=O)O
InChIInChI=1S/C20H23NO3/c1-5-16(20(23)24)10-15-7-6-8-17(11-15)21-18-9-12(2)19(22)14(4)13(18)3/h6-11,21-22H,5H2,1-4H3,(H,23,24)
InChIKeyHJIJKSORUKJKPG-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.94
Rot. Bonds5

About 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid

2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid (PubChem CID 139627310) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid
PubChem CID139627310
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1cccc(Nc2cc(C)c(O)c(C)c2C)c1)C(=O)O
InChIInChI=1S/C20H23NO3/c1-5-16(20(23)24)10-15-7-6-8-17(11-15)21-18-9-12(2)19(22)14(4)13(18)3/h6-11,21-22H,5H2,1-4H3,(H,23,24)
InChIKeyHJIJKSORUKJKPG-UHFFFAOYSA-N
XLogP4.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid (CID 139627310) is 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid is CCC(=Cc1cccc(Nc2cc(C)c(O)c(C)c2C)c1)C(=O)O.
What is the InChIKey of 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid?
The InChIKey is HJIJKSORUKJKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-5-16(20(23)24)10-15-7-6-8-17(11-15)21-18-9-12(2)19(22)14(4)13(18)3/h6-11,21-22H,5H2,1-4H3,(H,23,24).
What are the key properties of 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid?
2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid has a molecular weight of 325.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-hydroxy-2,3,5-trimethylanilino)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 139627310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).