(Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one

C29H36F3NO2 — CID 166811855

IUPAC(Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one
SMILESCCC/C=C(\C(=O)CCC(C)C)c1cccc(C)c1CO/N=C(\CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3NO2/c1-6-8-14-25(28(34)17-16-20(3)4)24-15-9-11-21(5)26(24)19-35-33-27(7-2)22-12-10-13-23(18-22)29(30,31)32/h9-15,18,20H,6-8,16-17,19H2,1-5H3/b25-14-,33-27+
InChIKeyNBZZFUXBUARLHZ-YOULUJLASA-N
MW487.61 g/mol
LogP8.53
Rot. Bonds12

About (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one

(Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one (PubChem CID 166811855) has the molecular formula C29H36F3NO2 and a molecular weight of 487.61 g/mol. Its IUPAC name is (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one.

Molecular Properties

Compound Name(Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one
PubChem CID166811855
Molecular FormulaC29H36F3NO2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name(Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one
SMILESCCC/C=C(\C(=O)CCC(C)C)c1cccc(C)c1CO/N=C(\CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H36F3NO2/c1-6-8-14-25(28(34)17-16-20(3)4)24-15-9-11-21(5)26(24)19-35-33-27(7-2)22-12-10-13-23(18-22)29(30,31)32/h9-15,18,20H,6-8,16-17,19H2,1-5H3/b25-14-,33-27+
InChIKeyNBZZFUXBUARLHZ-YOULUJLASA-N
XLogP8.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one?
The IUPAC name of (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one (CID 166811855) is (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one.
What is the SMILES notation for (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one?
The canonical SMILES for (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one is CCC/C=C(\C(=O)CCC(C)C)c1cccc(C)c1CO/N=C(\CC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one?
The InChIKey is NBZZFUXBUARLHZ-YOULUJLASA-N. The full InChI is InChI=1S/C29H36F3NO2/c1-6-8-14-25(28(34)17-16-20(3)4)24-15-9-11-21(5)26(24)19-35-33-27(7-2)22-12-10-13-23(18-22)29(30,31)32/h9-15,18,20H,6-8,16-17,19H2,1-5H3/b25-14-,33-27+.
What are the key properties of (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one?
(Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one has a molecular weight of 487.61 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one is sourced from PubChem (CID 166811855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).