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

C22H26N2O6 — CID 141462015

IUPAC2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C22H26N2O6/c1-14-6-7-15(2)19(12-14)30-11-5-10-22(3,4)21(27)23-18-13-16(24(28)29)8-9-17(18)20(25)26/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyWBNRPQAHKZSQPE-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.73
Rot. Bonds9

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

2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid (PubChem CID 141462015) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid
PubChem CID141462015
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)c1
InChIInChI=1S/C22H26N2O6/c1-14-6-7-15(2)19(12-14)30-11-5-10-22(3,4)21(27)23-18-13-16(24(28)29)8-9-17(18)20(25)26/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyWBNRPQAHKZSQPE-UHFFFAOYSA-N
XLogP4.73
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-nitrobenzohydrazide
CID 54784113
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
N-(5-amino-2-methylphenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54855799
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[2-(3-phenylpropoxy)phenyl]pentanamide
CID 54783951
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784374
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-phenoxyphenyl)pentanamide
CID 54783509
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
N-(3-chlorophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783647

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid?
The IUPAC name of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid (CID 141462015) is 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid is Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)c1.
What is the InChIKey of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid?
The InChIKey is WBNRPQAHKZSQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14-6-7-15(2)19(12-14)30-11-5-10-22(3,4)21(27)23-18-13-16(24(28)29)8-9-17(18)20(25)26/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid?
2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid has a molecular weight of 414.46 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]-4-nitrobenzoic acid is sourced from PubChem (CID 141462015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).