[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate

C21H23NO5 — CID 7790011

IUPAC[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C21H23NO5/c1-2-3-4-8-20(25)22-17-11-9-15(10-12-17)19(24)14-27-21(26)16-6-5-7-18(23)13-16/h5-7,9-13,23H,2-4,8,14H2,1H3,(H,22,25)
InChIKeyVUHJMTPAJRCBQJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.95
Rot. Bonds9

About [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate (PubChem CID 7790011) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate.

Molecular Properties

Compound Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
PubChem CID7790011
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate
SMILESCCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C21H23NO5/c1-2-3-4-8-20(25)22-17-11-9-15(10-12-17)19(24)14-27-21(26)16-6-5-7-18(23)13-16/h5-7,9-13,23H,2-4,8,14H2,1H3,(H,22,25)
InChIKeyVUHJMTPAJRCBQJ-UHFFFAOYSA-N
XLogP3.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568897
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] pyridine-2-carboxylate
CID 7477362
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
butyl 4-(decanoylamino)benzoate
CID 3404776
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386942
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 16564557
methyl 3-(decanoylamino)benzoate
CID 142485980

Frequently Asked Questions

What is the IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
The IUPAC name of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate (CID 7790011) is [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate.
What is the SMILES notation for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
The canonical SMILES for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate is CCCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(O)c2)cc1.
What is the InChIKey of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
The InChIKey is VUHJMTPAJRCBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-2-3-4-8-20(25)22-17-11-9-15(10-12-17)19(24)14-27-21(26)16-6-5-7-18(23)13-16/h5-7,9-13,23H,2-4,8,14H2,1H3,(H,22,25).
What are the key properties of [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate?
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 3-hydroxybenzoate is sourced from PubChem (CID 7790011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).