2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid

C23H29NO4 — CID 70410381

IUPAC2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C23H29NO4/c1-16-6-7-17(2)20(14-16)28-13-5-12-23(3,4)22(27)24-19-10-8-18(9-11-19)15-21(25)26/h6-11,14H,5,12-13,15H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyCGDMZQRCWZGCQQ-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.75
Rot. Bonds9

About 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid

2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid (PubChem CID 70410381) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
PubChem CID70410381
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(CC(=O)O)cc2)c1
InChIInChI=1S/C23H29NO4/c1-16-6-7-17(2)20(14-16)28-13-5-12-23(3,4)22(27)24-19-10-8-18(9-11-19)15-21(25)26/h6-11,14H,5,12-13,15H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyCGDMZQRCWZGCQQ-UHFFFAOYSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]propanoic acid
CID 70409817
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
3-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-ethylphenyl]propanoic acid
CID 70409893
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-prop-2-enoxyphenyl)pentanamide
CID 54783933
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[4-methyl-3-(propanoylamino)phenyl]pentanamide
CID 54783728
5-(2,5-dimethylphenoxy)-N-(3-fluorophenyl)-2,2-dimethylpentanamide
CID 54788669
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783633
N-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-2-methylphenyl]benzamide
CID 54783799

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid (CID 70410381) is 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid is Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(CC(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid?
The InChIKey is CGDMZQRCWZGCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-16-6-7-17(2)20(14-16)28-13-5-12-23(3,4)22(27)24-19-10-8-18(9-11-19)15-21(25)26/h6-11,14H,5,12-13,15H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid?
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid has a molecular weight of 383.49 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 70410381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).