pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate

C23H29NO5 — CID 53267194

IUPACpentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H29NO5/c1-4-6-7-16-28-23(26)18-8-10-19(11-9-18)24-22(25)17(3)29-21-14-12-20(13-15-21)27-5-2/h8-15,17H,4-7,16H2,1-3H3,(H,24,25)
InChIKeySPESWDHCNVAFFE-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.84
Rot. Bonds11

About pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate

pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate (PubChem CID 53267194) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namepentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
PubChem CID53267194
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namepentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H29NO5/c1-4-6-7-16-28-23(26)18-8-10-19(11-9-18)24-22(25)17(3)29-21-14-12-20(13-15-21)27-5-2/h8-15,17H,4-7,16H2,1-3H3,(H,24,25)
InChIKeySPESWDHCNVAFFE-UHFFFAOYSA-N
XLogP4.84
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
CID 53266843
2-(4-ethylphenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4953412
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626
(2R)-N-(4-hexoxyphenyl)-2-(4-methoxyphenoxy)propanamide
CID 8757311
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
N-(4-heptoxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
CID 4953734
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
(2S)-N-(4-butoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 8757338

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate?
The IUPAC name of pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate (CID 53267194) is pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate.
What is the SMILES notation for pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate?
The canonical SMILES for pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(OCC)cc2)cc1.
What is the InChIKey of pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate?
The InChIKey is SPESWDHCNVAFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-6-7-16-28-23(26)18-8-10-19(11-9-18)24-22(25)17(3)29-21-14-12-20(13-15-21)27-5-2/h8-15,17H,4-7,16H2,1-3H3,(H,24,25).
What are the key properties of pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate?
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate has a molecular weight of 399.49 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 53267194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).