butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one

C43H71F3N4O3 — CID 155690548

IUPACbutane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one
SMILESC/C=C(C(=N\C)\C(F)(F)F)/C(C)=C/N=C(\C)C(=O)Nc1ccc(C(=O)CCCC)c(CC)c1.CC.CCC#N.CCCC.CCCC(CCC)C(C)=O
InChIInChI=1S/C25H32F3N3O2.C9H18O.C4H10.C3H5N.C2H6/c1-7-10-11-22(32)21-13-12-19(14-18(21)8-2)31-24(33)17(5)30-15-16(4)20(9-3)23(29-6)25(26,27)28;1-4-6-9(7-5-2)8(3)10;1-3-4-2;1-2-3-4;1-2/h9,12-15H,7-8,10-11H2,1-6H3,(H,31,33);9H,4-7H2,1-3H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b16-15+,20-9-,29-23-,30-17+;;;;
InChIKeyKXESUTWFIQLTFY-OAEBUHRZSA-N
MW749.06 g/mol
LogP13.05
Rot. Bonds16

About butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one

butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one (PubChem CID 155690548) has the molecular formula C43H71F3N4O3 and a molecular weight of 749.06 g/mol. Its IUPAC name is butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one.

Molecular Properties

Compound Namebutane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one
PubChem CID155690548
Molecular FormulaC43H71F3N4O3
Molecular Weight749.06 g/mol
Exact Mass748.55
IUPAC Namebutane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one
SMILESC/C=C(C(=N\C)\C(F)(F)F)/C(C)=C/N=C(\C)C(=O)Nc1ccc(C(=O)CCCC)c(CC)c1.CC.CCC#N.CCCC.CCCC(CCC)C(C)=O
InChIInChI=1S/C25H32F3N3O2.C9H18O.C4H10.C3H5N.C2H6/c1-7-10-11-22(32)21-13-12-19(14-18(21)8-2)31-24(33)17(5)30-15-16(4)20(9-3)23(29-6)25(26,27)28;1-4-6-9(7-5-2)8(3)10;1-3-4-2;1-2-3-4;1-2/h9,12-15H,7-8,10-11H2,1-6H3,(H,31,33);9H,4-7H2,1-3H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b16-15+,20-9-,29-23-,30-17+;;;;
InChIKeyKXESUTWFIQLTFY-OAEBUHRZSA-N
XLogP13.05
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.06
LogP ≤ 513.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one?
The IUPAC name of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one (CID 155690548) is butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one.
What is the SMILES notation for butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one?
The canonical SMILES for butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one is C/C=C(C(=N\C)\C(F)(F)F)/C(C)=C/N=C(\C)C(=O)Nc1ccc(C(=O)CCCC)c(CC)c1.CC.CCC#N.CCCC.CCCC(CCC)C(C)=O.
What is the InChIKey of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one?
The InChIKey is KXESUTWFIQLTFY-OAEBUHRZSA-N. The full InChI is InChI=1S/C25H32F3N3O2.C9H18O.C4H10.C3H5N.C2H6/c1-7-10-11-22(32)21-13-12-19(14-18(21)8-2)31-24(33)17(5)30-15-16(4)20(9-3)23(29-6)25(26,27)28;1-4-6-9(7-5-2)8(3)10;1-3-4-2;1-2-3-4;1-2/h9,12-15H,7-8,10-11H2,1-6H3,(H,31,33);9H,4-7H2,1-3H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b16-15+,20-9-,29-23-,30-17+;;;;.
What are the key properties of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one?
butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one has a molecular weight of 749.06 g/mol, XLogP of 13.05, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one is sourced from PubChem (CID 155690548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).