4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid

C19H21NO4 — CID 22687067

IUPAC4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
SMILESCc1ccc(C)c(NC(=O)c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C19H21NO4/c1-13-5-6-14(2)17(12-13)20-19(23)15-7-9-16(10-8-15)24-11-3-4-18(21)22/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyOJKOJNFXQJWFGP-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.80
Rot. Bonds7

About 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid

4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid (PubChem CID 22687067) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
PubChem CID22687067
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
SMILESCc1ccc(C)c(NC(=O)c2ccc(OCCCC(=O)O)cc2)c1
InChIInChI=1S/C19H21NO4/c1-13-5-6-14(2)17(12-13)20-19(23)15-7-9-16(10-8-15)24-11-3-4-18(21)22/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyOJKOJNFXQJWFGP-UHFFFAOYSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.80
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

N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072193
4-N-(2,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109049620
4-butoxy-N-[2-(2,5-dimethylanilino)-2-oxoethyl]benzamide
CID 9314100
N-(2,5-dimethylphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4954927
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 19184459
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7991934
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
4-[4-[(2-ethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22680833
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
4-[3-(3-methylphenoxy)propoxy]-N-(2-methylphenyl)benzamide
CID 7709509

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid (CID 22687067) is 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid is Cc1ccc(C)c(NC(=O)c2ccc(OCCCC(=O)O)cc2)c1.
What is the InChIKey of 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid?
The InChIKey is OJKOJNFXQJWFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-5-6-14(2)17(12-13)20-19(23)15-7-9-16(10-8-15)24-11-3-4-18(21)22/h5-10,12H,3-4,11H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid?
4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid is sourced from PubChem (CID 22687067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).