1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea

C25H39F5N2O4 — CID 151465673

IUPAC1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
SMILESCCCCCCCCC(CCCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C25H39F5N2O4/c1-4-7-8-9-10-11-14-17(25(34,35-5-2)36-6-3)15-12-13-16-31-24(33)32-23-21(29)19(27)18(26)20(28)22(23)30/h17,34H,4-16H2,1-3H3,(H2,31,32,33)
InChIKeyPJJSNYAEIHLFQR-UHFFFAOYSA-N
MW526.59 g/mol
LogP6.76
Rot. Bonds18

About 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea

1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea (PubChem CID 151465673) has the molecular formula C25H39F5N2O4 and a molecular weight of 526.59 g/mol. Its IUPAC name is 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
PubChem CID151465673
Molecular FormulaC25H39F5N2O4
Molecular Weight526.59 g/mol
Exact Mass526.28
IUPAC Name1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
SMILESCCCCCCCCC(CCCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C25H39F5N2O4/c1-4-7-8-9-10-11-14-17(25(34,35-5-2)36-6-3)15-12-13-16-31-24(33)32-23-21(29)19(27)18(26)20(28)22(23)30/h17,34H,4-16H2,1-3H3,(H2,31,32,33)
InChIKeyPJJSNYAEIHLFQR-UHFFFAOYSA-N
XLogP6.76
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea
CID 151001293
1,1-diethoxy-2-[3-(2,3,4,5,6-pentafluoroanilino)propyl]decan-1-ol
CID 150824595
1-(2,3,4,5,6-pentafluorophenyl)-3-(5-propoxytetradecyl)urea
CID 150831276
1,1-diethoxy-2-[7-(2,3,4,5,6-pentafluorophenyl)heptyl]decan-1-ol
CID 151896804
1,1-diethoxy-2-octyl-12-(2,3,4,5,6-pentafluorophenyl)dodecan-1-ol
CID 150317505
(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate
CID 152605963
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
1-[4-[dimethoxy(methyl)silyl]butyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 90172008
1-(2,3,4,5,6-pentafluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170840
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea
CID 90174028
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973

Frequently Asked Questions

What is the IUPAC name of 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea?
The IUPAC name of 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea (CID 151465673) is 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea.
What is the SMILES notation for 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea?
The canonical SMILES for 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea is CCCCCCCCC(CCCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC.
What is the InChIKey of 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea?
The InChIKey is PJJSNYAEIHLFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F5N2O4/c1-4-7-8-9-10-11-14-17(25(34,35-5-2)36-6-3)15-12-13-16-31-24(33)32-23-21(29)19(27)18(26)20(28)22(23)30/h17,34H,4-16H2,1-3H3,(H2,31,32,33).
What are the key properties of 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea?
1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea has a molecular weight of 526.59 g/mol, XLogP of 6.76, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea is sourced from PubChem (CID 151465673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).