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

C44H73F3N4O3 — CID 155690553

IUPACbutane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-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)C(C)CCC)c(CC)c1.CC.CCC#N.CCCC.CCCC(CCC)C(C)=O
InChIInChI=1S/C26H34F3N3O2.C9H18O.C4H10.C3H5N.C2H6/c1-8-11-16(4)23(33)22-13-12-20(14-19(22)9-2)32-25(34)18(6)31-15-17(5)21(10-3)24(30-7)26(27,28)29;1-4-6-9(7-5-2)8(3)10;1-3-4-2;1-2-3-4;1-2/h10,12-16H,8-9,11H2,1-7H3,(H,32,34);9H,4-7H2,1-3H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b17-15+,21-10-,30-24-,31-18+;;;;
InChIKeyRBQBLBAIJQZFQC-UVFTXEBQSA-N
MW763.09 g/mol
LogP13.29
Rot. Bonds16

About butane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-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-(2-methylpentanoyl)phenyl]-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one (PubChem CID 155690553) has the molecular formula C44H73F3N4O3 and a molecular weight of 763.09 g/mol. Its IUPAC name is butane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-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-(2-methylpentanoyl)phenyl]-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one
PubChem CID155690553
Molecular FormulaC44H73F3N4O3
Molecular Weight763.09 g/mol
Exact Mass762.56
IUPAC Namebutane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-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)C(C)CCC)c(CC)c1.CC.CCC#N.CCCC.CCCC(CCC)C(C)=O
InChIInChI=1S/C26H34F3N3O2.C9H18O.C4H10.C3H5N.C2H6/c1-8-11-16(4)23(33)22-13-12-20(14-19(22)9-2)32-25(34)18(6)31-15-17(5)21(10-3)24(30-7)26(27,28)29;1-4-6-9(7-5-2)8(3)10;1-3-4-2;1-2-3-4;1-2/h10,12-16H,8-9,11H2,1-7H3,(H,32,34);9H,4-7H2,1-3H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b17-15+,21-10-,30-24-,31-18+;;;;
InChIKeyRBQBLBAIJQZFQC-UVFTXEBQSA-N
XLogP13.29
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.09
LogP ≤ 513.29
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-(2-methylpentanoyl)phenyl]-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-(2-methylpentanoyl)phenyl]-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-(2-methylpentanoyl)phenyl]-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one (CID 155690553) is butane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-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-(2-methylpentanoyl)phenyl]-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-(2-methylpentanoyl)phenyl]-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)C(C)CCC)c(CC)c1.CC.CCC#N.CCCC.CCCC(CCC)C(C)=O.
What is the InChIKey of butane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;3-propylhexan-2-one?
The InChIKey is RBQBLBAIJQZFQC-UVFTXEBQSA-N. The full InChI is InChI=1S/C26H34F3N3O2.C9H18O.C4H10.C3H5N.C2H6/c1-8-11-16(4)23(33)22-13-12-20(14-19(22)9-2)32-25(34)18(6)31-15-17(5)21(10-3)24(30-7)26(27,28)29;1-4-6-9(7-5-2)8(3)10;1-3-4-2;1-2-3-4;1-2/h10,12-16H,8-9,11H2,1-7H3,(H,32,34);9H,4-7H2,1-3H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b17-15+,21-10-,30-24-,31-18+;;;;.
What are the key properties of butane;ethane;N-[3-ethyl-4-(2-methylpentanoyl)phenyl]-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-(2-methylpentanoyl)phenyl]-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 763.09 g/mol, XLogP of 13.29, 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-(2-methylpentanoyl)phenyl]-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 155690553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).