1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea

C30H49F5N2O4 — CID 151001293

IUPAC1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea
SMILESCCCCCCCCC(CCCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C30H49F5N2O4/c1-5-9-10-11-12-13-16-22(30(39-19-6-2,40-20-7-3)41-21-8-4)17-14-15-18-36-29(38)37-28-26(34)24(32)23(31)25(33)27(28)35/h22H,5-21H2,1-4H3,(H2,36,37,38)
InChIKeyLUDQQEWPQHQPAL-UHFFFAOYSA-N
MW596.72 g/mol
LogP8.97
Rot. Bonds23

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

1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea (PubChem CID 151001293) has the molecular formula C30H49F5N2O4 and a molecular weight of 596.72 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea
PubChem CID151001293
Molecular FormulaC30H49F5N2O4
Molecular Weight596.72 g/mol
Exact Mass596.36
IUPAC Name1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea
SMILESCCCCCCCCC(CCCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC
InChIInChI=1S/C30H49F5N2O4/c1-5-9-10-11-12-13-16-22(30(39-19-6-2,40-20-7-3)41-21-8-4)17-14-15-18-36-29(38)37-28-26(34)24(32)23(31)25(33)27(28)35/h22H,5-21H2,1-4H3,(H2,36,37,38)
InChIKeyLUDQQEWPQHQPAL-UHFFFAOYSA-N
XLogP8.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 58.97
H-Bond Donors ≤ 52
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-[5-[diethoxy(hydroxy)methyl]tridecyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 151465673
1-(2,3,4,5,6-pentafluorophenyl)-3-(5-propoxytetradecyl)urea
CID 150831276
1,2,3,4,5-pentafluoro-6-[11-(tripropoxymethyl)nonadecyl]benzene
CID 172758790
(2,3,4,5,6-pentafluorophenyl) N-[5-(trimethoxymethyl)tridecyl]carbamate
CID 152605963
1,2,3,4,5-pentafluoro-6-[4-(triethoxymethyl)dodecoxy]benzene
CID 151799681
N-[4-(tripropoxymethyl)dodecyl]aniline
CID 151444668
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-[4-[dimethoxy(methyl)silyl]butyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 90172008
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
1-(2,3,4,5,6-pentafluorophenyl)-3-(3-trimethoxysilylpropyl)urea
CID 90174028
1-[3-[ethyl(dimethoxy)silyl]propyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 90184613

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea (CID 151001293) is 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea is CCCCCCCCC(CCCCNC(=O)Nc1c(F)c(F)c(F)c(F)c1F)C(OCCC)(OCCC)OCCC.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea?
The InChIKey is LUDQQEWPQHQPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49F5N2O4/c1-5-9-10-11-12-13-16-22(30(39-19-6-2,40-20-7-3)41-21-8-4)17-14-15-18-36-29(38)37-28-26(34)24(32)23(31)25(33)27(28)35/h22H,5-21H2,1-4H3,(H2,36,37,38).
What are the key properties of 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea?
1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea has a molecular weight of 596.72 g/mol, XLogP of 8.97, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenyl)-3-[5-(tripropoxymethyl)tridecyl]urea is sourced from PubChem (CID 151001293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).