[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate

C25H25NO5 — CID 19176404

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-18-5-9-20(10-6-18)26-25(28)19-7-11-23(12-8-19)31-24(27)4-3-17-30-22-15-13-21(29-2)14-16-22/h5-16H,3-4,17H2,1-2H3,(H,26,28)
InChIKeyCQJGJQBMMDALPW-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.02
Rot. Bonds9

About [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate

[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 19176404) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
PubChem CID19176404
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C25H25NO5/c1-18-5-9-20(10-6-18)26-25(28)19-7-11-23(12-8-19)31-24(27)4-3-17-30-22-15-13-21(29-2)14-16-22/h5-16H,3-4,17H2,1-2H3,(H,26,28)
InChIKeyCQJGJQBMMDALPW-UHFFFAOYSA-N
XLogP5.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(4-methoxyphenyl)propanoate
CID 19221101
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206146
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(4-methoxyphenoxy)acetate
CID 19179597
N-(4-methoxyphenyl)-4-[4-(3-methylphenoxy)butanoylamino]benzamide
CID 8884397
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206420
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate (CID 19176404) is [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is CQJGJQBMMDALPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-18-5-9-20(10-6-18)26-25(28)19-7-11-23(12-8-19)31-24(27)4-3-17-30-22-15-13-21(29-2)14-16-22/h5-16H,3-4,17H2,1-2H3,(H,26,28).
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate?
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 419.48 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 19176404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).