[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

C27H27NO5 — CID 16556425

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2OCc2cccc(C)c2)cc1
InChIInChI=1S/C27H27NO5/c1-3-7-26(30)28-22-14-12-21(13-15-22)24(29)18-33-27(31)23-10-4-5-11-25(23)32-17-20-9-6-8-19(2)16-20/h4-6,8-16H,3,7,17-18H2,1-2H3,(H,28,30)
InChIKeyAEJIZIHMDKKSJA-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.35
Rot. Bonds10

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 16556425) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID16556425
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2OCc2cccc(C)c2)cc1
InChIInChI=1S/C27H27NO5/c1-3-7-26(30)28-22-14-12-21(13-15-22)24(29)18-33-27(31)23-10-4-5-11-25(23)32-17-20-9-6-8-19(2)16-20/h4-6,8-16H,3,7,17-18H2,1-2H3,(H,28,30)
InChIKeyAEJIZIHMDKKSJA-UHFFFAOYSA-N
XLogP5.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771214
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 42979686
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771223
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 2500439
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399166
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909124
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
[2-(4-acetamidophenyl)-2-oxoethyl] 2-ethoxybenzoate
CID 18075363
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7433080
phenacyl 2-phenylmethoxybenzoate
CID 2565163
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16593967

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (CID 16556425) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccccc2OCc2cccc(C)c2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is AEJIZIHMDKKSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-3-7-26(30)28-22-14-12-21(13-15-22)24(29)18-33-27(31)23-10-4-5-11-25(23)32-17-20-9-6-8-19(2)16-20/h4-6,8-16H,3,7,17-18H2,1-2H3,(H,28,30).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 445.52 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 16556425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).