[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate

C26H27NO4 — CID 19180365

IUPAC[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3cc(C)cc(C)c3C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-16-6-7-18(3)23(13-16)27-26(29)21-8-10-22(11-9-21)31-25(28)15-30-24-14-17(2)12-19(4)20(24)5/h6-14H,15H2,1-5H3,(H,27,29)
InChIKeyREXJIFIINQZOSV-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.47
Rot. Bonds6

About [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate

[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate (PubChem CID 19180365) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
PubChem CID19180365
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3cc(C)cc(C)c3C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-16-6-7-18(3)23(13-16)27-26(29)21-8-10-22(11-9-21)31-25(28)15-30-24-14-17(2)12-19(4)20(24)5/h6-14H,15H2,1-5H3,(H,27,29)
InChIKeyREXJIFIINQZOSV-UHFFFAOYSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180367
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-ethylphenoxy)acetate
CID 19180303
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19180243
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19180225
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19179693
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate
CID 53266948
4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22687067
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 19184459
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
N-(2,5-dimethylphenyl)-4-pentoxybenzamide
CID 4935012
4-N-(2,5-dimethylphenyl)-1-N-(4-ethoxyphenyl)benzene-1,4-dicarboxamide
CID 109049620

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate?
The IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate (CID 19180365) is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate is Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3cc(C)cc(C)c3C)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate?
The InChIKey is REXJIFIINQZOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-16-6-7-18(3)23(13-16)27-26(29)21-8-10-22(11-9-21)31-25(28)15-30-24-14-17(2)12-19(4)20(24)5/h6-14H,15H2,1-5H3,(H,27,29).
What are the key properties of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate?
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate has a molecular weight of 417.51 g/mol, XLogP of 5.47, 6 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] 2-(2,3,5-trimethylphenoxy)acetate is sourced from PubChem (CID 19180365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).