ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate

C22H30O5 — CID 59180469

IUPACethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OCc2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C22H30O5/c1-3-5-6-7-8-12-15-18-19(21(23)25-4-2)20(22(24)27-18)26-16-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3
InChIKeyIYRZDRHXDUTLMZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.70
Rot. Bonds12

About ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate

ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate (PubChem CID 59180469) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
PubChem CID59180469
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Nameethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
SMILESCCCCCCCCC1OC(=O)C(OCc2ccccc2)=C1C(=O)OCC
InChIInChI=1S/C22H30O5/c1-3-5-6-7-8-12-15-18-19(21(23)25-4-2)20(22(24)27-18)26-16-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3
InChIKeyIYRZDRHXDUTLMZ-UHFFFAOYSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate
CID 70918238
ethyl 2-butyl-5-oxo-4-phenyl-2H-furan-3-carboxylate
CID 86084941
(2R)-4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
CID 26210710
(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
CID 71377904
benzyl acetate;dodecane
CID 138609592
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
3-hydroxy-2-(2-hydroxyethyl)-4-phenylmethoxy-2H-furan-5-one
CID 54723596
3-phenylmethoxy-5-undecyloxolan-2-one
CID 140613316
[(1S)-2-hydroxy-1-[(2R)-4-methyl-5-oxo-3-phenylmethoxy-2H-furan-2-yl]ethyl] hexadecanoate
CID 118358919
benzyl (3S,4S)-3-butyl-2-oxo-4-pentyloxetane-3-carboxylate
CID 86609034
2-[(2S)-2-ethoxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355049
phenoxymethylbenzene;tetradecane
CID 175006528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate?
The IUPAC name of ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate (CID 59180469) is ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate.
What is the SMILES notation for ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate?
The canonical SMILES for ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate is CCCCCCCCC1OC(=O)C(OCc2ccccc2)=C1C(=O)OCC.
What is the InChIKey of ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate?
The InChIKey is IYRZDRHXDUTLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-3-5-6-7-8-12-15-18-19(21(23)25-4-2)20(22(24)27-18)26-16-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3.
What are the key properties of ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate?
ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-octyl-5-oxo-4-phenylmethoxy-2H-furan-3-carboxylate is sourced from PubChem (CID 59180469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).