[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate

C26H26ClNO4 — CID 19206146

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)CCCOc3cc(C)c(Cl)c(C)c3)cc2)cc1
InChIInChI=1S/C26H26ClNO4/c1-17-6-10-21(11-7-17)28-26(30)20-8-12-22(13-9-20)32-24(29)5-4-14-31-23-15-18(2)25(27)19(3)16-23/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,30)
InChIKeyOWGHOWMHXYUGLO-UHFFFAOYSA-N
MW451.95 g/mol
LogP6.28
Rot. Bonds8

About [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate

[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate (PubChem CID 19206146) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
PubChem CID19206146
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
SMILESCc1ccc(NC(=O)c2ccc(OC(=O)CCCOc3cc(C)c(Cl)c(C)c3)cc2)cc1
InChIInChI=1S/C26H26ClNO4/c1-17-6-10-21(11-7-17)28-26(30)20-8-12-22(13-9-20)32-24(29)5-4-14-31-23-15-18(2)25(27)19(3)16-23/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,30)
InChIKeyOWGHOWMHXYUGLO-UHFFFAOYSA-N
XLogP6.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 56.28
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'}

Analyze [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate 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

[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
CID 19176404
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
4-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]benzamide
CID 19191093
[4-[(2-chlorobenzoyl)amino]phenyl] 4-(3-methylphenoxy)butanoate
CID 26683269
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 19184459
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414
[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(4-methoxyphenyl)propanoate
CID 19221101
[4-[(4-chlorophenyl)carbamoyl]phenyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 19180152
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-fluorophenyl)butanamide
CID 19191108
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-iodophenyl)butanamide
CID 19191112
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 2072193

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate (CID 19206146) is [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate is Cc1ccc(NC(=O)c2ccc(OC(=O)CCCOc3cc(C)c(Cl)c(C)c3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
The InChIKey is OWGHOWMHXYUGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-17-6-10-21(11-7-17)28-26(30)20-8-12-22(13-9-20)32-24(29)5-4-14-31-23-15-18(2)25(27)19(3)16-23/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,30).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate has a molecular weight of 451.95 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19206146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).