4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid

C19H27NO4 — CID 21321063

IUPAC4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C19H27NO4/c1-11(17(23)24)8-15(21)20-12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h9-10,22H,1,8H2,2-7H3,(H,20,21)(H,23,24)
InChIKeyKDINQPUPKSWBHK-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.96
Rot. Bonds4

About 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid

4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid (PubChem CID 21321063) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid
PubChem CID21321063
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIInChI=1S/C19H27NO4/c1-11(17(23)24)8-15(21)20-12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h9-10,22H,1,8H2,2-7H3,(H,20,21)(H,23,24)
InChIKeyKDINQPUPKSWBHK-UHFFFAOYSA-N
XLogP3.96
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.96
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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Related Compounds

N-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 171977413
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
N-(3,5-ditert-butyl-4-hydroxyphenyl)-10-hydrazinyl-10-oxodecanamide
CID 19902400
5-cyano-N-(3,5-ditert-butyl-4-hydroxyphenyl)pentanamide
CID 15170949
4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
CID 102132384
N-[3-tert-butyl-4-hydroxy-5-(2-methylpentan-2-yl)phenyl]prop-2-enamide
CID 21321077
4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid
CID 19795358
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035
2,6-ditert-butyl-4-(1-hydroxyethenyl)phenol
CID 143396007
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 87833588
2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzamide
CID 56697988
2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid
CID 13342238

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid (CID 21321063) is 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is KDINQPUPKSWBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-11(17(23)24)8-15(21)20-12-9-13(18(2,3)4)16(22)14(10-12)19(5,6)7/h9-10,22H,1,8H2,2-7H3,(H,20,21)(H,23,24).
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid?
4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyanilino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 21321063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).