[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate

C26H27NO4 — CID 19180243

IUPAC[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3ccccc3C(C)C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-17(2)22-7-5-6-8-24(22)30-16-25(28)31-21-13-11-20(12-14-21)26(29)27-23-15-18(3)9-10-19(23)4/h5-15,17H,16H2,1-4H3,(H,27,29)
InChIKeyFUUSGFSGSCVFER-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.66
Rot. Bonds7

About [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate

[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 19180243) 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-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
PubChem CID19180243
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3ccccc3C(C)C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-17(2)22-7-5-6-8-24(22)30-16-25(28)31-21-13-11-20(12-14-21)26(29)27-23-15-18(3)9-10-19(23)4/h5-15,17H,16H2,1-4H3,(H,27,29)
InChIKeyFUUSGFSGSCVFER-UHFFFAOYSA-N
XLogP5.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.66
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-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19180225
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-ethylphenoxy)acetate
CID 19180303
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180365
(3,4-dimethylphenyl) 2-(2-propan-2-ylphenoxy)acetate
CID 19179416
propan-2-yl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17160818
1-(2,5-dimethylphenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972269
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180367
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate
CID 53266948
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methylphenoxy)propanoate
CID 53265910
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-propan-2-ylphenoxy)acetate?
The IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate (CID 19180243) is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate is Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3ccccc3C(C)C)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is FUUSGFSGSCVFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-17(2)22-7-5-6-8-24(22)30-16-25(28)31-21-13-11-20(12-14-21)26(29)27-23-15-18(3)9-10-19(23)4/h5-15,17H,16H2,1-4H3,(H,27,29).
What are the key properties of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate?
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 417.51 g/mol, XLogP of 5.66, 7 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-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19180243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).