4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane

C30H52F2N2O3 — CID 142191428

IUPAC4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane
SMILESC/C=C\C=C/C(C)=C/O/C(CC(C)=O)=N/C.C=O.CC(F)(F)CCCc1ccccc1.CCC.CNC.[H][H]
InChIInChI=1S/C13H19NO2.C11H14F2.C3H8.C2H7N.CH2O.H2/c1-5-6-7-8-11(2)10-16-13(14-4)9-12(3)15;1-11(12,13)9-5-8-10-6-3-2-4-7-10;2*1-3-2;1-2;/h5-8,10H,9H2,1-4H3;2-4,6-7H,5,8-9H2,1H3;3H2,1-2H3;3H,1-2H3;1H2;1H/b6-5-,8-7-,11-10+,14-13+;;;;;
InChIKeyPOOVDZHRDNBKRN-FCURHQDNSA-N
MW526.75 g/mol
LogP8.02
Rot. Bonds9

About 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane

4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane (PubChem CID 142191428) has the molecular formula C30H52F2N2O3 and a molecular weight of 526.75 g/mol. Its IUPAC name is 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane.

Molecular Properties

Compound Name4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane
PubChem CID142191428
Molecular FormulaC30H52F2N2O3
Molecular Weight526.75 g/mol
Exact Mass526.39
IUPAC Name4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane
SMILESC/C=C\C=C/C(C)=C/O/C(CC(C)=O)=N/C.C=O.CC(F)(F)CCCc1ccccc1.CCC.CNC.[H][H]
InChIInChI=1S/C13H19NO2.C11H14F2.C3H8.C2H7N.CH2O.H2/c1-5-6-7-8-11(2)10-16-13(14-4)9-12(3)15;1-11(12,13)9-5-8-10-6-3-2-4-7-10;2*1-3-2;1-2;/h5-8,10H,9H2,1-4H3;2-4,6-7H,5,8-9H2,1H3;3H2,1-2H3;3H,1-2H3;1H2;1H/b6-5-,8-7-,11-10+,14-13+;;;;;
InChIKeyPOOVDZHRDNBKRN-FCURHQDNSA-N
XLogP8.02
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane with MolForge

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Related Compounds

azane;(2E,4E)-hexa-2,4-dienoic acid;3-phenylpropan-1-ol
CID 174845810
(2-methyl-5-phenylpentan-2-yl) hydrogen carbonate
CID 150202343
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
(E)-3-[3-(4,4-difluoropentyl)phenyl]-N-ethenyl-N'-methylbut-2-enimidamide
CID 144542744
(5,5,5-trifluoro-4,4-dimethylpentyl)benzene
CID 145046793
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
N-(4-phenylbutan-2-yl)hexa-2,4-dienamide
CID 78784970
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
3-(dimethylamino)-2,2-difluoro-N-(3-phenylpropyl)propanamide
CID 166390711

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane?
The IUPAC name of 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane (CID 142191428) is 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane.
What is the SMILES notation for 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane?
The canonical SMILES for 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane is C/C=C\C=C/C(C)=C/O/C(CC(C)=O)=N/C.C=O.CC(F)(F)CCCc1ccccc1.CCC.CNC.[H][H].
What is the InChIKey of 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane?
The InChIKey is POOVDZHRDNBKRN-FCURHQDNSA-N. The full InChI is InChI=1S/C13H19NO2.C11H14F2.C3H8.C2H7N.CH2O.H2/c1-5-6-7-8-11(2)10-16-13(14-4)9-12(3)15;1-11(12,13)9-5-8-10-6-3-2-4-7-10;2*1-3-2;1-2;/h5-8,10H,9H2,1-4H3;2-4,6-7H,5,8-9H2,1H3;3H2,1-2H3;3H,1-2H3;1H2;1H/b6-5-,8-7-,11-10+,14-13+;;;;;.
What are the key properties of 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane?
4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane has a molecular weight of 526.75 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropentylbenzene;formaldehyde;[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl] N-methyl-3-oxobutanimidate;N-methylmethanamine;molecular hydrogen;propane is sourced from PubChem (CID 142191428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).