[4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate

C29H32N2O6 — CID 139518679

IUPAC[4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NCC(=O)c2ccc(OC(=O)c3cccnc3)c(O)c2)c1
InChIInChI=1S/C29H32N2O6/c1-19-8-9-20(2)26(15-19)36-14-6-12-29(3,4)28(35)31-18-24(33)21-10-11-25(23(32)16-21)37-27(34)22-7-5-13-30-17-22/h5,7-11,13,15-17,32H,6,12,14,18H2,1-4H3,(H,31,35)
InChIKeyAWRXORKYXKZKLP-UHFFFAOYSA-N
MW504.58 g/mol
LogP4.81
Rot. Bonds11

About [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate

[4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate (PubChem CID 139518679) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate
PubChem CID139518679
Molecular FormulaC29H32N2O6
Molecular Weight504.58 g/mol
Exact Mass504.23
IUPAC Name[4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NCC(=O)c2ccc(OC(=O)c3cccnc3)c(O)c2)c1
InChIInChI=1S/C29H32N2O6/c1-19-8-9-20(2)26(15-19)36-14-6-12-29(3,4)28(35)31-18-24(33)21-10-11-25(23(32)16-21)37-27(34)22-7-5-13-30-17-22/h5,7-11,13,15-17,32H,6,12,14,18H2,1-4H3,(H,31,35)
InChIKeyAWRXORKYXKZKLP-UHFFFAOYSA-N
XLogP4.81
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,5-dimethylphenoxy)-N-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-2,2-dimethylpentanamide
CID 158479808
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
N-[2-(diethylamino)ethyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783817
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
5-(2,5-dimethylphenoxy)-N-(furan-2-ylmethyl)-2,2-dimethylpentanamide
CID 54783499
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
N-[2-[4-[1-(4-acetylanilino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]-4-chlorobenzamide;(5-acetyl-2-hydroxyphenyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate;(5-acetyl-2-hydroxyphenyl) pyridine-3-carboxylate;N-(4-acetylphenyl)-2-(4-chlorophenoxy)-2-methylpropanamide;N-(4-acetylphenyl)-2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanamide;N-[2-[4-[6-(2,5-dimethylphenoxy)-3,3-dimethyl-2-oxohexyl]phenyl]-2-oxoethyl]pyridine-3-carboxamide;N-[4-[8-(2,5-dimethylphenoxy)-5,5-dimethyl-4-oxooctanoyl]phenyl]pyridine-3-carboxamide
CID 159748828
N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784218
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate (CID 139518679) is [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCC(=O)c2ccc(OC(=O)c3cccnc3)c(O)c2)c1.
What is the InChIKey of [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate?
The InChIKey is AWRXORKYXKZKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-19-8-9-20(2)26(15-19)36-14-6-12-29(3,4)28(35)31-18-24(33)21-10-11-25(23(32)16-21)37-27(34)22-7-5-13-30-17-22/h5,7-11,13,15-17,32H,6,12,14,18H2,1-4H3,(H,31,35).
What are the key properties of [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate?
[4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]acetyl]-2-hydroxyphenyl] pyridine-3-carboxylate is sourced from PubChem (CID 139518679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).