(3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane

C36H37FN2O2 — CID 143452089

IUPAC(3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane
SMILESC#CN(/N=C(\CC(C)=O)c1ccc(F)cc1)c1ccccc1.CCC.Cc1ccc(C(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H15FN2O.C15H14O.C3H8/c1-3-21(17-7-5-4-6-8-17)20-18(13-14(2)22)15-9-11-16(19)12-10-15;1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13;1-3-2/h1,4-12H,13H2,2H3;3-10H,1-2H3;3H2,1-2H3/b20-18+;;
InChIKeyUDIKGYBBCSCLJO-VIPPSAFOSA-N
MW548.70 g/mol
LogP8.56
Rot. Bonds7

About (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane

(3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane (PubChem CID 143452089) has the molecular formula C36H37FN2O2 and a molecular weight of 548.70 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane.

Molecular Properties

Compound Name(3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane
PubChem CID143452089
Molecular FormulaC36H37FN2O2
Molecular Weight548.70 g/mol
Exact Mass548.28
IUPAC Name(3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane
SMILESC#CN(/N=C(\CC(C)=O)c1ccc(F)cc1)c1ccccc1.CCC.Cc1ccc(C(=O)c2ccccc2)cc1C
InChIInChI=1S/C18H15FN2O.C15H14O.C3H8/c1-3-21(17-7-5-4-6-8-17)20-18(13-14(2)22)15-9-11-16(19)12-10-15;1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13;1-3-2/h1,4-12H,13H2,2H3;3-10H,1-2H3;3H2,1-2H3/b20-18+;;
InChIKeyUDIKGYBBCSCLJO-VIPPSAFOSA-N
XLogP8.56
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Naphthalen-2-ylmethyl)-2-phenylphthalazin-1-one
CID 44411090
Benzil bisphenylhydrazone
CID 569987
4-(3-Ethylphenyl)-2-(4-fluorophenyl)phthalazin-1-one
CID 22079245
1-[(2,4-Difluorophenyl)methyl]-3-naphthalen-2-ylcinnolin-4-one
CID 44609932
3-[3-[4-ethyl-3-(2-fluorophenyl)phenyl]-4-oxopyridazin-1-yl]-N,N-dimethylbenzamide
CID 70225993
2-[3-[3-(2,4-Difluorophenyl)-4-oxophthalazin-1-yl]phenyl]-2-methylpropanamide
CID 155346137
6-(2,4-Dimethylphenyl)-2-(2-fluorophenyl)phthalazin-1-one
CID 166126402
4-(3-Ethylphenyl)-2-(4-fluorophenyl)-5-methylphthalazin-1-one
CID 175197093
4-(3,4-Dimethylphenyl)-2-phenylphthalazin-1-one
CID 2806472
N'-(2-Oxo-1,2-diphenylethylidene)-N-phenylbenzohydrazide
CID 5909018
4-(4-ethylphenyl)-2-phenylphthalazin-1(2H)-one
CID 691211
ST072007
CID 3468490

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane?
The IUPAC name of (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane (CID 143452089) is (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane.
What is the SMILES notation for (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane?
The canonical SMILES for (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane is C#CN(/N=C(\CC(C)=O)c1ccc(F)cc1)c1ccccc1.CCC.Cc1ccc(C(=O)c2ccccc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane?
The InChIKey is UDIKGYBBCSCLJO-VIPPSAFOSA-N. The full InChI is InChI=1S/C18H15FN2O.C15H14O.C3H8/c1-3-21(17-7-5-4-6-8-17)20-18(13-14(2)22)15-9-11-16(19)12-10-15;1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13;1-3-2/h1,4-12H,13H2,2H3;3-10H,1-2H3;3H2,1-2H3/b20-18+;;.
What are the key properties of (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane?
(3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane has a molecular weight of 548.70 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-phenylmethanone;(4E)-4-[ethynyl(phenyl)hydrazinylidene]-4-(4-fluorophenyl)butan-2-one;propane is sourced from PubChem (CID 143452089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).