[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C27H29NO4 — CID 19180225

IUPAC[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3ccc(C(C)C)c(C)c3)cc2)c1
InChIInChI=1S/C27H29NO4/c1-17(2)24-13-12-23(15-20(24)5)31-16-26(29)32-22-10-8-21(9-11-22)27(30)28-25-14-18(3)6-7-19(25)4/h6-15,17H,16H2,1-5H3,(H,28,30)
InChIKeyFLRUVLONVFJNHI-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.97
Rot. Bonds7

About [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 19180225) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID19180225
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3ccc(C(C)C)c(C)c3)cc2)c1
InChIInChI=1S/C27H29NO4/c1-17(2)24-13-12-23(15-20(24)5)31-16-26(29)32-22-10-8-21(9-11-22)27(30)28-25-14-18(3)6-7-19(25)4/h6-15,17H,16H2,1-5H3,(H,28,30)
InChIKeyFLRUVLONVFJNHI-UHFFFAOYSA-N
XLogP5.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.97
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-(4-ethoxyphenoxy)acetate
CID 19180385
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19180243
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180365
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(2-ethylphenoxy)acetate
CID 19180303
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
[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
N-(5-amino-2-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 120568802
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

Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 19180225) is [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1ccc(C)c(NC(=O)c2ccc(OC(=O)COc3ccc(C(C)C)c(C)c3)cc2)c1.
What is the InChIKey of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is FLRUVLONVFJNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17(2)24-13-12-23(15-20(24)5)31-16-26(29)32-22-10-8-21(9-11-22)27(30)28-25-14-18(3)6-7-19(25)4/h6-15,17H,16H2,1-5H3,(H,28,30).
What are the key properties of [4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 431.53 g/mol, XLogP of 5.97, 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-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19180225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).