[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate

C26H27NO4 — CID 53266948

IUPAC[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)C(C)Oc3cc(C)ccc3C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-16-6-8-18(3)23(14-16)27-25(28)21-10-12-22(13-11-21)31-26(29)20(5)30-24-15-17(2)7-9-19(24)4/h6-15,20H,1-5H3,(H,27,28)
InChIKeyQCZLVWGWWKQMDT-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.55
Rot. Bonds6

About [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate

[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate (PubChem CID 53266948) 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-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate
PubChem CID53266948
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)C(C)Oc3cc(C)ccc3C)cc2)c1
InChIInChI=1S/C26H27NO4/c1-16-6-8-18(3)23(14-16)27-25(28)21-10-12-22(13-11-21)31-26(29)20(5)30-24-15-17(2)7-9-19(24)4/h6-15,20H,1-5H3,(H,27,28)
InChIKeyQCZLVWGWWKQMDT-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
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-methylphenoxy)propanoate
CID 53265910
methyl 2-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenoxy]propanoate
CID 4231793
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(4-methylphenoxy)propanoate
CID 53265852
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19180225
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 4-bromobenzoate
CID 19184755
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180365
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)propanoate
CID 53266760
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19180243
propan-2-yl 2-[4-[(2,4-dimethylphenyl)carbamoyl]phenoxy]propanoate
CID 3712073
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
3-bromo-N-(2,5-dimethylphenyl)-4-propan-2-yloxybenzamide
CID 17355192
4-[4-[(2,5-dimethylphenyl)carbamoyl]phenoxy]butanoic acid
CID 22687067

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate (CID 53266948) is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)C(C)Oc3cc(C)ccc3C)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate?
The InChIKey is QCZLVWGWWKQMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-16-6-8-18(3)23(14-16)27-25(28)21-10-12-22(13-11-21)31-26(29)20(5)30-24-15-17(2)7-9-19(24)4/h6-15,20H,1-5H3,(H,27,28).
What are the key properties of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate?
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,5-dimethylphenoxy)propanoate has a molecular weight of 417.51 g/mol, XLogP of 5.55, 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-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 53266948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).