41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone

C58H69F3N2O15 — CID 135349915

IUPAC41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone
SMILESCN(C)c1ccc(C=Cc2nc3ccc(OCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(F)(F)F)cc3o2)cc1
InChIInChI=1S/C58H69F3N2O15/c1-63(2)40-6-3-39(4-7-40)5-34-57-62-55-33-32-54(37-56(55)78-57)77-36-35-52(75)29-28-50(73)25-24-48(71)21-20-46(69)17-16-44(67)13-12-42(65)9-8-41(64)10-11-43(66)14-15-45(68)18-19-47(70)22-23-49(72)26-27-51(74)30-31-53(76)38-58(59,60)61/h3-7,32-34,37H,8-31,35-36,38H2,1-2H3
InChIKeyHZCHWVHIVSRKNS-UHFFFAOYSA-N
MW1091.18 g/mol
LogP9.55
Rot. Bonds44

About 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone

41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone (PubChem CID 135349915) has the molecular formula C58H69F3N2O15 and a molecular weight of 1091.18 g/mol. Its IUPAC name is 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone.

Molecular Properties

Compound Name41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone
PubChem CID135349915
Molecular FormulaC58H69F3N2O15
Molecular Weight1091.18 g/mol
Exact Mass1090.47
IUPAC Name41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone
SMILESCN(C)c1ccc(C=Cc2nc3ccc(OCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(F)(F)F)cc3o2)cc1
InChIInChI=1S/C58H69F3N2O15/c1-63(2)40-6-3-39(4-7-40)5-34-57-62-55-33-32-54(37-56(55)78-57)77-36-35-52(75)29-28-50(73)25-24-48(71)21-20-46(69)17-16-44(67)13-12-42(65)9-8-41(64)10-11-43(66)14-15-45(68)18-19-47(70)22-23-49(72)26-27-51(74)30-31-53(76)38-58(59,60)61/h3-7,32-34,37H,8-31,35-36,38H2,1-2H3
InChIKeyHZCHWVHIVSRKNS-UHFFFAOYSA-N
XLogP9.55
TPSA260.41 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.18
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone?
The IUPAC name of 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone (CID 135349915) is 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone.
What is the SMILES notation for 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone?
The canonical SMILES for 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone is CN(C)c1ccc(C=Cc2nc3ccc(OCCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CCC(=O)CC(F)(F)F)cc3o2)cc1.
What is the InChIKey of 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone?
The InChIKey is HZCHWVHIVSRKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69F3N2O15/c1-63(2)40-6-3-39(4-7-40)5-34-57-62-55-33-32-54(37-56(55)78-57)77-36-35-52(75)29-28-50(73)25-24-48(71)21-20-46(69)17-16-44(67)13-12-42(65)9-8-41(64)10-11-43(66)14-15-45(68)18-19-47(70)22-23-49(72)26-27-51(74)30-31-53(76)38-58(59,60)61/h3-7,32-34,37H,8-31,35-36,38H2,1-2H3.
What are the key properties of 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone?
41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone has a molecular weight of 1091.18 g/mol, XLogP of 9.55, 44 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 41-[[2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-yl]oxy]-1,1,1-trifluorohentetracontane-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecone is sourced from PubChem (CID 135349915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).