[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate

C25H22F12N2O5 — CID 4654305

IUPAC[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
SMILESCC(COC(=O)Nc1ccccc1)(COC(=O)Nc1ccccc1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H22F12N2O5/c1-20(12-42-18(40)38-15-8-4-2-5-9-15,13-43-19(41)39-16-10-6-3-7-11-16)44-14-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)17(26)27/h2-11,17H,12-14H2,1H3,(H,38,40)(H,39,41)
InChIKeyDFMQZWROPVAMGO-UHFFFAOYSA-N
MW658.44 g/mol
LogP7.70
Rot. Bonds14

About [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate

[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate (PubChem CID 4654305) has the molecular formula C25H22F12N2O5 and a molecular weight of 658.44 g/mol. Its IUPAC name is [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate.

Molecular Properties

Compound Name[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
PubChem CID4654305
Molecular FormulaC25H22F12N2O5
Molecular Weight658.44 g/mol
Exact Mass658.13
IUPAC Name[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
SMILESCC(COC(=O)Nc1ccccc1)(COC(=O)Nc1ccccc1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H22F12N2O5/c1-20(12-42-18(40)38-15-8-4-2-5-9-15,13-43-19(41)39-16-10-6-3-7-11-16)44-14-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)17(26)27/h2-11,17H,12-14H2,1H3,(H,38,40)(H,39,41)
InChIKeyDFMQZWROPVAMGO-UHFFFAOYSA-N
XLogP7.70
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.44
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-2-methylsulfanylpropyl) N-phenylcarbamate
CID 154538662
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
N-(4-anilinophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 4120974
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
CID 141429901
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl N-[6-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonylamino)-2,4,4-trimethylhexyl]carbamate
CID 165365508
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
3-methylbutyl N-phenylcarbamate
CID 69480810
benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate?
The IUPAC name of [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate (CID 4654305) is [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate.
What is the SMILES notation for [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate?
The canonical SMILES for [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate is CC(COC(=O)Nc1ccccc1)(COC(=O)Nc1ccccc1)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate?
The InChIKey is DFMQZWROPVAMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F12N2O5/c1-20(12-42-18(40)38-15-8-4-2-5-9-15,13-43-19(41)39-16-10-6-3-7-11-16)44-14-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)17(26)27/h2-11,17H,12-14H2,1H3,(H,38,40)(H,39,41).
What are the key properties of [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate?
[2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate has a molecular weight of 658.44 g/mol, XLogP of 7.70, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-2-methyl-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate is sourced from PubChem (CID 4654305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).