N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide

C24H26F3NO4 — CID 154161914

IUPACN-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide
SMILESCCC(=CCCc1ccc2c(c1)OCO2)CCCNC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO4/c1-2-17(5-3-6-18-8-13-21-22(15-18)31-16-30-21)7-4-14-28-23(29)19-9-11-20(12-10-19)32-24(25,26)27/h5,8-13,15H,2-4,6-7,14,16H2,1H3,(H,28,29)
InChIKeySNUIXDCVAXAYRY-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.79
Rot. Bonds10

About N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide

N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide (PubChem CID 154161914) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide
PubChem CID154161914
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC NameN-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide
SMILESCCC(=CCCc1ccc2c(c1)OCO2)CCCNC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO4/c1-2-17(5-3-6-18-8-13-21-22(15-18)31-16-30-21)7-4-14-28-23(29)19-9-11-20(12-10-19)32-24(25,26)27/h5,8-13,15H,2-4,6-7,14,16H2,1H3,(H,28,29)
InChIKeySNUIXDCVAXAYRY-UHFFFAOYSA-N
XLogP5.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 46613009
(E)-9-(1,3-benzodioxol-5-yl)-6-ethyl-2-methylnon-6-en-2-ol
CID 22760101
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 18117689
4-ethyl-7-[4-(trifluoromethoxy)phenyl]hept-4-enamide
CID 154216105
(E)-11-(1,3-benzodioxol-5-yl)-5-butyl-8-ethylundec-8-en-5-ol
CID 70625083
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]benzamide
CID 39753224
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298

Frequently Asked Questions

What is the IUPAC name of N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide (CID 154161914) is N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide is CCC(=CCCc1ccc2c(c1)OCO2)CCCNC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SNUIXDCVAXAYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c1-2-17(5-3-6-18-8-13-21-22(15-18)31-16-30-21)7-4-14-28-23(29)19-9-11-20(12-10-19)32-24(25,26)27/h5,8-13,15H,2-4,6-7,14,16H2,1H3,(H,28,29).
What are the key properties of N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide?
N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 449.47 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 154161914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).