(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one

C26H30FNO2 — CID 142190195

IUPAC(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one
SMILES[H]/N=C(\C(=O)/C=C/c1ccc(C)c(C)c1)C(C)c1ccc(F)c(CC2CCOCC2)c1
InChIInChI=1S/C26H30FNO2/c1-17-4-5-20(14-18(17)2)6-9-25(29)26(28)19(3)22-7-8-24(27)23(16-22)15-21-10-12-30-13-11-21/h4-9,14,16,19,21,28H,10-13,15H2,1-3H3/b9-6+,28-26-
InChIKeyUIVQAVYYSWMDEZ-HHRFJQQDSA-N
MW407.53 g/mol
LogP5.82
Rot. Bonds7

About (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one

(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one (PubChem CID 142190195) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one
PubChem CID142190195
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one
SMILES[H]/N=C(\C(=O)/C=C/c1ccc(C)c(C)c1)C(C)c1ccc(F)c(CC2CCOCC2)c1
InChIInChI=1S/C26H30FNO2/c1-17-4-5-20(14-18(17)2)6-9-25(29)26(28)19(3)22-7-8-24(27)23(16-22)15-21-10-12-30-13-11-21/h4-9,14,16,19,21,28H,10-13,15H2,1-3H3/b9-6+,28-26-
InChIKeyUIVQAVYYSWMDEZ-HHRFJQQDSA-N
XLogP5.82
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-dimethyl-5-[N-methyl-C-(propan-2-yloxymethyl)carbonimidoyl]phenyl]-4-(2-ethyl-4-fluorophenyl)butan-1-one
CID 88913566
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-4-(oxan-4-ylmethyl)cyclopent-4-ene-1,3-dione
CID 91156561
Ethyl 3-[2-hydroxy-6-oxo-4-(2,4,6-trimethylphenyl)cyclohexen-1-yl]propanimidate
CID 69928718
Ethyl 6-benzoyl-1-imino-3,3-dimethyl-2,4-dihydronaphthalene-2-carboxylate
CID 123864994
3-imino-6-[4-methyl-3-[(E)-2-phenylethenyl]phenyl]-2,8,9,9a-tetrahydro-1H-benzo[7]annulen-4-one
CID 142916894
butan-2-imine;(Z)-3-[3-[3-[3-(3,4-diethyl-5-fluorophenyl)-2-fluorophenyl]-2-methylphenyl]prop-1-en-2-yl]pent-3-en-2-one;ethane;4-methylheptane
CID 155723466
5-[2-(cyclohexanecarboximidoyl)phenyl]-2-methyl-6-[5-[3-[(3Z)-4-methylhexa-3,5-dienyl]phenyl]hexoxy]hexan-3-one
CID 142243240
Ethyl 5-[2-[2-methyl-5-(2-methylbenzoyl)phenyl]-4-octanimidoylphenyl]pentanoate
CID 144240764

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one?
The IUPAC name of (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one (CID 142190195) is (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one.
What is the SMILES notation for (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one?
The canonical SMILES for (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one is [H]/N=C(\C(=O)/C=C/c1ccc(C)c(C)c1)C(C)c1ccc(F)c(CC2CCOCC2)c1.
What is the InChIKey of (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one?
The InChIKey is UIVQAVYYSWMDEZ-HHRFJQQDSA-N. The full InChI is InChI=1S/C26H30FNO2/c1-17-4-5-20(14-18(17)2)6-9-25(29)26(28)19(3)22-7-8-24(27)23(16-22)15-21-10-12-30-13-11-21/h4-9,14,16,19,21,28H,10-13,15H2,1-3H3/b9-6+,28-26-.
What are the key properties of (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one?
(E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one has a molecular weight of 407.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethylphenyl)-5-[4-fluoro-3-(oxan-4-ylmethyl)phenyl]-4-iminohex-1-en-3-one is sourced from PubChem (CID 142190195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).