(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate

C21H23NO6 — CID 42969317

IUPAC(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H23NO6/c1-3-4-12-27-17-11-10-16(13-18(17)26-2)21(25)28-14-19(23)22-20(24)15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23,24)
InChIKeyOJQYZMGQDXXFLV-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.99
Rot. Bonds9

About (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate

(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate (PubChem CID 42969317) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate
PubChem CID42969317
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H23NO6/c1-3-4-12-27-17-11-10-16(13-18(17)26-2)21(25)28-14-19(23)22-20(24)15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23,24)
InChIKeyOJQYZMGQDXXFLV-UHFFFAOYSA-N
XLogP2.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-benzamido-2-oxoethyl) 3-methoxy-4-propoxybenzoate
CID 2600245
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
(2-benzamido-2-oxoethyl) 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619174
[2-oxo-2-(4-phenylphenyl)ethyl] 4-butoxy-3-methoxybenzoate
CID 5183525
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 55306524
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561837
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903294
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate?
The IUPAC name of (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate (CID 42969317) is (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1OC.
What is the InChIKey of (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate?
The InChIKey is OJQYZMGQDXXFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-4-12-27-17-11-10-16(13-18(17)26-2)21(25)28-14-19(23)22-20(24)15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,23,24).
What are the key properties of (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate?
(2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 42969317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).