N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide

C18H20F3NO3 — CID 89057127

IUPACN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C18H20F3NO3/c1-2-3-4-5-6-7-16(23)22-12-8-9-13-14(18(19,20)21)11-17(24)25-15(13)10-12/h8-11H,2-7H2,1H3,(H,22,23)
InChIKeyPIYUERNOORCXAX-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.11
Rot. Bonds7

About N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide

N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide (PubChem CID 89057127) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide.

Molecular Properties

Compound NameN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
PubChem CID89057127
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC NameN-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C18H20F3NO3/c1-2-3-4-5-6-7-16(23)22-12-8-9-13-14(18(19,20)21)11-17(24)25-15(13)10-12/h8-11H,2-7H2,1H3,(H,22,23)
InChIKeyPIYUERNOORCXAX-UHFFFAOYSA-N
XLogP5.11
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
CID 167213848
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
CID 10572990
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101175054
[(2S)-6-acetamido-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]hexan-2-yl]carbamic acid
CID 162538425
1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19680241

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide?
The IUPAC name of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide (CID 89057127) is N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide.
What is the SMILES notation for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide?
The canonical SMILES for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide is CCCCCCCC(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide?
The InChIKey is PIYUERNOORCXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-2-3-4-5-6-7-16(23)22-12-8-9-13-14(18(19,20)21)11-17(24)25-15(13)10-12/h8-11H,2-7H2,1H3,(H,22,23).
What are the key properties of N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide?
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide has a molecular weight of 355.36 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide is sourced from PubChem (CID 89057127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).