N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide

C26H17F5N2O4 — CID 46115433

IUPACN-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
SMILESCOc1ccc2c(c1)CCc1c-2noc1-c1ccc(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C26H17F5N2O4/c1-35-15-7-9-16-13(10-15)4-8-17-24(16)33-37-25(17)12-2-5-14(6-3-12)32-18(34)11-36-26-22(30)20(28)19(27)21(29)23(26)31/h2-3,5-7,9-10H,4,8,11H2,1H3,(H,32,34)
InChIKeyUHXPMZSBMBSMQI-UHFFFAOYSA-N
MW516.42 g/mol
LogP5.83
Rot. Bonds6

About N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide

N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide (PubChem CID 46115433) has the molecular formula C26H17F5N2O4 and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
PubChem CID46115433
Molecular FormulaC26H17F5N2O4
Molecular Weight516.42 g/mol
Exact Mass516.11
IUPAC NameN-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
SMILESCOc1ccc2c(c1)CCc1c-2noc1-c1ccc(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C26H17F5N2O4/c1-35-15-7-9-16-13(10-15)4-8-17-24(16)33-37-25(17)12-2-5-14(6-3-12)32-18(34)11-36-26-22(30)20(28)19(27)21(29)23(26)31/h2-3,5-7,9-10H,4,8,11H2,1H3,(H,32,34)
InChIKeyUHXPMZSBMBSMQI-UHFFFAOYSA-N
XLogP5.83
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The IUPAC name of N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide (CID 46115433) is N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide.
What is the SMILES notation for N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The canonical SMILES for N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide is COc1ccc2c(c1)CCc1c-2noc1-c1ccc(NC(=O)COc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
The InChIKey is UHXPMZSBMBSMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N2O4/c1-35-15-7-9-16-13(10-15)4-8-17-24(16)33-37-25(17)12-2-5-14(6-3-12)32-18(34)11-36-26-22(30)20(28)19(27)21(29)23(26)31/h2-3,5-7,9-10H,4,8,11H2,1H3,(H,32,34).
What are the key properties of N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide?
N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide has a molecular weight of 516.42 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-methoxy-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(2,3,4,5,6-pentafluorophenoxy)acetamide is sourced from PubChem (CID 46115433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).