N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide

C30H13F37N2O2 — CID 101316142

IUPACN-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide
SMILESCc1c(N=C=O)cccc1C(=O)NC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H13F37N2O2/c1-8(69-12(71)10-4-3-5-11(9(10)2)68-7-70)6-13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)22(49,50)23(51,52)24(53,54)25(55,56)26(57,58)27(59,60)28(61,62)29(63,64)30(65,66)67/h3-5,8H,6H2,1-2H3,(H,69,71)
InChIKeyWADIQEBQQVPYDB-UHFFFAOYSA-N
MW1136.37 g/mol
LogP13.83
Rot. Bonds21

About N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide

N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide (PubChem CID 101316142) has the molecular formula C30H13F37N2O2 and a molecular weight of 1136.37 g/mol. Its IUPAC name is N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide.

Molecular Properties

Compound NameN-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide
PubChem CID101316142
Molecular FormulaC30H13F37N2O2
Molecular Weight1136.37 g/mol
Exact Mass1136.04
IUPAC NameN-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide
SMILESCc1c(N=C=O)cccc1C(=O)NC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H13F37N2O2/c1-8(69-12(71)10-4-3-5-11(9(10)2)68-7-70)6-13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)22(49,50)23(51,52)24(53,54)25(55,56)26(57,58)27(59,60)28(61,62)29(63,64)30(65,66)67/h3-5,8H,6H2,1-2H3,(H,69,71)
InChIKeyWADIQEBQQVPYDB-UHFFFAOYSA-N
XLogP13.83
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.37
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide?
The IUPAC name of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide (CID 101316142) is N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide.
What is the SMILES notation for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide?
The canonical SMILES for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide is Cc1c(N=C=O)cccc1C(=O)NC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide?
The InChIKey is WADIQEBQQVPYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H13F37N2O2/c1-8(69-12(71)10-4-3-5-11(9(10)2)68-7-70)6-13(31,32)14(33,34)15(35,36)16(37,38)17(39,40)18(41,42)19(43,44)20(45,46)21(47,48)22(49,50)23(51,52)24(53,54)25(55,56)26(57,58)27(59,60)28(61,62)29(63,64)30(65,66)67/h3-5,8H,6H2,1-2H3,(H,69,71).
What are the key properties of N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide?
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide has a molecular weight of 1136.37 g/mol, XLogP of 13.83, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-heptatriacontafluorohenicosan-2-yl)-3-isocyanato-2-methylbenzamide is sourced from PubChem (CID 101316142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).