(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate

C23H34F5NO5 — CID 157104676

IUPAC(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate
SMILESCCCCCCCCCC(CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OC(OCC)OCC
InChIInChI=1S/C23H34F5NO5/c1-4-7-8-9-10-11-12-13-15(33-23(31-5-2)32-6-3)14-29-22(30)34-21-19(27)17(25)16(24)18(26)20(21)28/h15,23H,4-14H2,1-3H3,(H,29,30)
InChIKeyHLQWQHQXMKAMNK-UHFFFAOYSA-N
MW499.52 g/mol
LogP6.35
Rot. Bonds17

About (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate

(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate (PubChem CID 157104676) has the molecular formula C23H34F5NO5 and a molecular weight of 499.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate
PubChem CID157104676
Molecular FormulaC23H34F5NO5
Molecular Weight499.52 g/mol
Exact Mass499.24
IUPAC Name(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate
SMILESCCCCCCCCCC(CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OC(OCC)OCC
InChIInChI=1S/C23H34F5NO5/c1-4-7-8-9-10-11-12-13-15(33-23(31-5-2)32-6-3)14-29-22(30)34-21-19(27)17(25)16(24)18(26)20(21)28/h15,23H,4-14H2,1-3H3,(H,29,30)
InChIKeyHLQWQHQXMKAMNK-UHFFFAOYSA-N
XLogP6.35
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[7-(diethoxymethoxy)hexadecyl]-2,3,4,5,6-pentafluorobenzene
CID 152535198
(2,3,4,5,6-pentafluorophenyl) N-[2-[tri(propan-2-yloxy)methyl]decyl]carbamate
CID 150021143
(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate
CID 152605963
1-[2-(dimethoxymethoxy)decoxy]-2,3,4,5,6-pentafluorobenzene
CID 150402814
1-[2-(diethoxymethoxy)undecyl]-3,5-difluorobenzene
CID 151723088
1-[6-(diethoxymethoxy)pentadecyl]-3,5-difluorobenzene
CID 150484327
1-(2,3,4,5,6-pentafluorophenyl)-3-(5-propoxytetradecyl)urea
CID 150831276
4-ethoxytridecan-2-one
CID 89225856
(2,3,4,5,6-pentafluorophenyl) N-[[diethoxy(hydroxy)silyl]methyl]carbamate
CID 90173744
9-ethoxyoctadecane
CID 87148376
2-ethoxyoctyl hydrogen carbonate
CID 139923121
2-ethoxy-N-(2-ethoxydecyl)decan-1-amine
CID 155672905

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate (CID 157104676) is (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate is CCCCCCCCCC(CNC(=O)Oc1c(F)c(F)c(F)c(F)c1F)OC(OCC)OCC.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate?
The InChIKey is HLQWQHQXMKAMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F5NO5/c1-4-7-8-9-10-11-12-13-15(33-23(31-5-2)32-6-3)14-29-22(30)34-21-19(27)17(25)16(24)18(26)20(21)28/h15,23H,4-14H2,1-3H3,(H,29,30).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate?
(2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate has a molecular weight of 499.52 g/mol, XLogP of 6.35, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) N-[2-(diethoxymethoxy)undecyl]carbamate is sourced from PubChem (CID 157104676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).