methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid

C28H36BNO4 — CID 157133713

IUPACmethane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid
SMILESC.C=C1C=CC(=O)N1C.CB(O)c1ccc(C)cc1.Cc1ccc(C=O)cc1.Cc1ccco1
InChIInChI=1S/C8H11BO.C8H8O.C6H7NO.C5H6O.CH4/c1-7-3-5-8(6-4-7)9(2)10;1-7-2-4-8(6-9)5-3-7;1-5-3-4-6(8)7(5)2;1-5-3-2-4-6-5;/h3-6,10H,1-2H3;2-6H,1H3;3-4H,1H2,2H3;2-4H,1H3;1H4
InChIKeyAJJHTCPCFRZYRB-UHFFFAOYSA-N
MW461.41 g/mol
LogP5.38
Rot. Bonds2

About methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid

methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid (PubChem CID 157133713) has the molecular formula C28H36BNO4 and a molecular weight of 461.41 g/mol. Its IUPAC name is methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid.

Molecular Properties

Compound Namemethane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid
PubChem CID157133713
Molecular FormulaC28H36BNO4
Molecular Weight461.41 g/mol
Exact Mass461.27
IUPAC Namemethane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid
SMILESC.C=C1C=CC(=O)N1C.CB(O)c1ccc(C)cc1.Cc1ccc(C=O)cc1.Cc1ccco1
InChIInChI=1S/C8H11BO.C8H8O.C6H7NO.C5H6O.CH4/c1-7-3-5-8(6-4-7)9(2)10;1-7-2-4-8(6-9)5-3-7;1-5-3-4-6(8)7(5)2;1-5-3-2-4-6-5;/h3-6,10H,1-2H3;2-6H,1H3;3-4H,1H2,2H3;2-4H,1H3;1H4
InChIKeyAJJHTCPCFRZYRB-UHFFFAOYSA-N
XLogP5.38
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid?
The IUPAC name of methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid (CID 157133713) is methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid.
What is the SMILES notation for methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid?
The canonical SMILES for methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid is C.C=C1C=CC(=O)N1C.CB(O)c1ccc(C)cc1.Cc1ccc(C=O)cc1.Cc1ccco1.
What is the InChIKey of methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid?
The InChIKey is AJJHTCPCFRZYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BO.C8H8O.C6H7NO.C5H6O.CH4/c1-7-3-5-8(6-4-7)9(2)10;1-7-2-4-8(6-9)5-3-7;1-5-3-4-6(8)7(5)2;1-5-3-2-4-6-5;/h3-6,10H,1-2H3;2-6H,1H3;3-4H,1H2,2H3;2-4H,1H3;1H4.
What are the key properties of methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid?
methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid has a molecular weight of 461.41 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methylbenzaldehyde;2-methylfuran;1-methyl-5-methylidenepyrrol-2-one;methyl-(4-methylphenyl)borinic acid is sourced from PubChem (CID 157133713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).