[2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate

C23H35NO5 — CID 88809282

IUPAC[2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C(C=O)NC(C)C)cc1OC(=O)CCCCC
InChIInChI=1S/C23H35NO5/c1-5-7-9-11-22(26)28-20-14-13-18(19(16-25)24-17(3)4)15-21(20)29-23(27)12-10-8-6-2/h13-17,19,24H,5-12H2,1-4H3
InChIKeyFPBPDTRRDOFJTH-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.90
Rot. Bonds14

About [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate

[2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate (PubChem CID 88809282) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate.

Molecular Properties

Compound Name[2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate
PubChem CID88809282
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name[2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(C(C=O)NC(C)C)cc1OC(=O)CCCCC
InChIInChI=1S/C23H35NO5/c1-5-7-9-11-22(26)28-20-14-13-18(19(16-25)24-17(3)4)15-21(20)29-23(27)12-10-8-6-2/h13-17,19,24H,5-12H2,1-4H3
InChIKeyFPBPDTRRDOFJTH-UHFFFAOYSA-N
XLogP4.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.90
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(4-butoxy-2-hexanoyloxyphenyl) hexanoate
CID 90031614
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-hexanoyloxy-4-methylhexanoic acid
CID 66949364
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-5-butanoyloxy-3-[3,4-di(hexanoyloxy)phenyl]-4-methylpentanoic acid
CID 66943039
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737

Frequently Asked Questions

What is the IUPAC name of [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate?
The IUPAC name of [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate (CID 88809282) is [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate.
What is the SMILES notation for [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate?
The canonical SMILES for [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate is CCCCCC(=O)Oc1ccc(C(C=O)NC(C)C)cc1OC(=O)CCCCC.
What is the InChIKey of [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate?
The InChIKey is FPBPDTRRDOFJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-7-9-11-22(26)28-20-14-13-18(19(16-25)24-17(3)4)15-21(20)29-23(27)12-10-8-6-2/h13-17,19,24H,5-12H2,1-4H3.
What are the key properties of [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate?
[2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate has a molecular weight of 405.54 g/mol, XLogP of 4.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexanoyloxy-4-[2-oxo-1-(propan-2-ylamino)ethyl]phenyl] hexanoate is sourced from PubChem (CID 88809282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).