5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate

C26H33NO5 — CID 11259221

IUPAC5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate
SMILESCCCCCC1C(=O)OC1CCCCCOC(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H33NO5/c1-2-3-6-15-21-23(32-25(21)28)17-9-5-12-19-30-26(29)27-22-16-10-11-18-24(22)31-20-13-7-4-8-14-20/h4,7-8,10-11,13-14,16,18,21,23H,2-3,5-6,9,12,15,17,19H2,1H3,(H,27,29)
InChIKeyDUGYGDCNVLMUSF-UHFFFAOYSA-N
MW439.55 g/mol
LogP6.71
Rot. Bonds13

About 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate

5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate (PubChem CID 11259221) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate.

Molecular Properties

Compound Name5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate
PubChem CID11259221
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate
SMILESCCCCCC1C(=O)OC1CCCCCOC(=O)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H33NO5/c1-2-3-6-15-21-23(32-25(21)28)17-9-5-12-19-30-26(29)27-22-16-10-11-18-24(22)31-20-13-7-4-8-14-20/h4,7-8,10-11,13-14,16,18,21,23H,2-3,5-6,9,12,15,17,19H2,1H3,(H,27,29)
InChIKeyDUGYGDCNVLMUSF-UHFFFAOYSA-N
XLogP6.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentyl-(2-phenoxyphenyl)carbamic acid
CID 87901115
N-[5-(3-hexyl-4-oxooxetan-2-yl)pentyl]-N-(4-phenoxyphenyl)carbamate
CID 22033575
N-(2-phenoxyphenyl)decanamide
CID 4091110
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(3S,4R)-3-butyl-4-pentyloxetan-2-one;(3R,4R)-3-butyl-4-pentyloxetan-2-one;methane
CID 158289159
dodecyl N-phenylcarbamate
CID 521818
methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
1-butyl-3-(2-phenoxyphenyl)urea
CID 604054
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
2-(pentylamino)-N-(2-phenoxyphenyl)acetamide
CID 109006006
1-N'-butyl-1-N'-methyl-1-N-(2-phenoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108979955

Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate?
The IUPAC name of 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate (CID 11259221) is 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate.
What is the SMILES notation for 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate?
The canonical SMILES for 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate is CCCCCC1C(=O)OC1CCCCCOC(=O)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate?
The InChIKey is DUGYGDCNVLMUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-2-3-6-15-21-23(32-25(21)28)17-9-5-12-19-30-26(29)27-22-16-10-11-18-24(22)31-20-13-7-4-8-14-20/h4,7-8,10-11,13-14,16,18,21,23H,2-3,5-6,9,12,15,17,19H2,1H3,(H,27,29).
What are the key properties of 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate?
5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate has a molecular weight of 439.55 g/mol, XLogP of 6.71, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-3-pentyloxetan-2-yl)pentyl N-(2-phenoxyphenyl)carbamate is sourced from PubChem (CID 11259221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).