4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one

C23H33NO2 — CID 132555152

IUPAC4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one
SMILESCCCCCCc1o/c(=N\CCCC)c2ccccc2c1CCC(C)=O
InChIInChI=1S/C23H33NO2/c1-4-6-8-9-14-22-20(16-15-18(3)25)19-12-10-11-13-21(19)23(26-22)24-17-7-5-2/h10-13H,4-9,14-17H2,1-3H3/b24-23-
InChIKeyNRVHGOMDIUNQHI-VHXPQNKSSA-N
MW355.52 g/mol
LogP5.78
Rot. Bonds11

About 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one

4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one (PubChem CID 132555152) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one
PubChem CID132555152
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one
SMILESCCCCCCc1o/c(=N\CCCC)c2ccccc2c1CCC(C)=O
InChIInChI=1S/C23H33NO2/c1-4-6-8-9-14-22-20(16-15-18(3)25)19-12-10-11-13-21(19)23(26-22)24-17-7-5-2/h10-13H,4-9,14-17H2,1-3H3/b24-23-
InChIKeyNRVHGOMDIUNQHI-VHXPQNKSSA-N
XLogP5.78
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one?
The IUPAC name of 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one (CID 132555152) is 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one.
What is the SMILES notation for 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one?
The canonical SMILES for 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one is CCCCCCc1o/c(=N\CCCC)c2ccccc2c1CCC(C)=O.
What is the InChIKey of 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one?
The InChIKey is NRVHGOMDIUNQHI-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H33NO2/c1-4-6-8-9-14-22-20(16-15-18(3)25)19-12-10-11-13-21(19)23(26-22)24-17-7-5-2/h10-13H,4-9,14-17H2,1-3H3/b24-23-.
What are the key properties of 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one?
4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one has a molecular weight of 355.52 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butylimino-3-hexylisochromen-4-yl)butan-2-one is sourced from PubChem (CID 132555152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).