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

C30H38F3NO2 — CID 166811888

IUPAC(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one
SMILESCCC/C=C(\C(=O)CCC(C)C)c1cccc(C)c1CO/N=C(/c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C30H38F3NO2/c1-7-8-14-26(28(35)17-16-20(2)3)25-15-9-11-22(6)27(25)19-36-34-29(21(4)5)23-12-10-13-24(18-23)30(31,32)33/h9-15,18,20-21H,7-8,16-17,19H2,1-6H3/b26-14-,34-29+
InChIKeyVXIILYVUEBVEOH-IZTIRYCKSA-N
MW501.63 g/mol
LogP8.78
Rot. Bonds12

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

(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one (PubChem CID 166811888) has the molecular formula C30H38F3NO2 and a molecular weight of 501.63 g/mol. Its IUPAC name is (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one.

Molecular Properties

Compound Name(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one
PubChem CID166811888
Molecular FormulaC30H38F3NO2
Molecular Weight501.63 g/mol
Exact Mass501.29
IUPAC Name(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one
SMILESCCC/C=C(\C(=O)CCC(C)C)c1cccc(C)c1CO/N=C(/c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C30H38F3NO2/c1-7-8-14-26(28(35)17-16-20(2)3)25-15-9-11-22(6)27(25)19-36-34-29(21(4)5)23-12-10-13-24(18-23)30(31,32)33/h9-15,18,20-21H,7-8,16-17,19H2,1-6H3/b26-14-,34-29+
InChIKeyVXIILYVUEBVEOH-IZTIRYCKSA-N
XLogP8.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 58.78
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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Related Compounds

methyl (Z)-2-[2-[[(E)-1-[2,3-difluoro-5-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811944
potassium;methanol;methyl-[(Z)-1-[3-methyl-2-[[(E)-[3,3,3-trifluoro-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]pent-1-enyl]azanide
CID 157023854
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]acetate
CID 166818345
methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate
CID 166811841
2-methylhexane;1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 142809248
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
CID 157024229
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
(2E)-2-[2-[[(E)-[3-amino-5-oxo-5-[3-(trifluoromethyl)phenyl]pent-3-en-2-ylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162729293
methyl (Z)-2-[2-[[(E)-1-(2-ethynylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
CID 166811859
(2E)-2-[2-[[(E)-[2-cyclopropyl-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 157024066
1-methyl-4-[3-methyl-2-[[[3-methyl-1-[3-(trifluoromethyl)phenyl]butylidene]amino]oxymethyl]phenyl]tetrazol-5-one
CID 118459384
[(E)-oct-3-en-2-yl] 3-(trifluoromethyl)benzoate
CID 5353140

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one?
The IUPAC name of (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one (CID 166811888) is (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one.
What is the SMILES notation for (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one?
The canonical SMILES for (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one is CCC/C=C(\C(=O)CCC(C)C)c1cccc(C)c1CO/N=C(/c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one?
The InChIKey is VXIILYVUEBVEOH-IZTIRYCKSA-N. The full InChI is InChI=1S/C30H38F3NO2/c1-7-8-14-26(28(35)17-16-20(2)3)25-15-9-11-22(6)27(25)19-36-34-29(21(4)5)23-12-10-13-24(18-23)30(31,32)33/h9-15,18,20-21H,7-8,16-17,19H2,1-6H3/b26-14-,34-29+.
What are the key properties of (Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one?
(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one has a molecular weight of 501.63 g/mol, XLogP of 8.78, 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)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one is sourced from PubChem (CID 166811888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).