[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate

C25H23Cl2NO4 — CID 19184459

IUPAC[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c1
InChIInChI=1S/C25H23Cl2NO4/c1-16-5-6-17(2)22(14-16)28-25(30)18-7-10-20(11-8-18)32-24(29)4-3-13-31-23-12-9-19(26)15-21(23)27/h5-12,14-15H,3-4,13H2,1-2H3,(H,28,30)
InChIKeyPNAJQRPFPJUZIA-UHFFFAOYSA-N
MW472.37 g/mol
LogP6.63
Rot. Bonds8

About [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate

[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 19184459) has the molecular formula C25H23Cl2NO4 and a molecular weight of 472.37 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID19184459
Molecular FormulaC25H23Cl2NO4
Molecular Weight472.37 g/mol
Exact Mass471.10
IUPAC Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c1
InChIInChI=1S/C25H23Cl2NO4/c1-16-5-6-17(2)22(14-16)28-25(30)18-7-10-20(11-8-18)32-24(29)4-3-13-31-23-12-9-19(26)15-21(23)27/h5-12,14-15H,3-4,13H2,1-2H3,(H,28,30)
InChIKeyPNAJQRPFPJUZIA-UHFFFAOYSA-N
XLogP6.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22687067
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072193
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
3-acetamido-N-[3-(2,4-dichlorophenoxy)propyl]-4-methylbenzamide
CID 86863926
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180365
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206146
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
N-(5-chloro-2-methylphenyl)-4-[(4-methylphenoxy)methyl]benzamide
CID 4008136
N-(2,4-dichlorophenyl)-4-(2,5-dimethylphenoxy)butanamide
CID 19176295
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19179674
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-4-methoxybenzamide
CID 55878941

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate (CID 19184459) is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate is Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is PNAJQRPFPJUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO4/c1-16-5-6-17(2)22(14-16)28-25(30)18-7-10-20(11-8-18)32-24(29)4-3-13-31-23-12-9-19(26)15-21(23)27/h5-12,14-15H,3-4,13H2,1-2H3,(H,28,30).
What are the key properties of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate?
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 472.37 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 19184459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).