butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate

C21H23NO6 — CID 7894174

IUPACbutyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C=O)cc2OC)cc1
InChIInChI=1S/C21H23NO6/c1-3-4-11-27-21(25)16-6-8-17(9-7-16)22-20(24)14-28-18-10-5-15(13-23)12-19(18)26-2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,22,24)
InChIKeyAAPTZBFCNWELCL-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.48
Rot. Bonds10

About butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate

butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate (PubChem CID 7894174) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate
PubChem CID7894174
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namebutyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C=O)cc2OC)cc1
InChIInChI=1S/C21H23NO6/c1-3-4-11-27-21(25)16-6-8-17(9-7-16)22-20(24)14-28-18-10-5-15(13-23)12-19(18)26-2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,22,24)
InChIKeyAAPTZBFCNWELCL-UHFFFAOYSA-N
XLogP3.48
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501147
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
butyl 4-[[2-(2-tert-butyl-4-methoxyphenoxy)acetyl]amino]benzoate
CID 35270961
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
butyl 4-[[2-[3-(3,4-dimethoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 29199685
N-(4-bromophenyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611543

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate (CID 7894174) is butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)COc2ccc(C=O)cc2OC)cc1.
What is the InChIKey of butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate?
The InChIKey is AAPTZBFCNWELCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-4-11-27-21(25)16-6-8-17(9-7-16)22-20(24)14-28-18-10-5-15(13-23)12-19(18)26-2/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,22,24).
What are the key properties of butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate?
butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate has a molecular weight of 385.42 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(4-formyl-2-methoxyphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 7894174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).