4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one

C22H25NO2 — CID 134848094

IUPAC4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one
SMILESCO/N=C1\CCCc2cccc(CC(C)C(=O)Cc3ccccc3)c21
InChIInChI=1S/C22H25NO2/c1-16(21(24)15-17-8-4-3-5-9-17)14-19-12-6-10-18-11-7-13-20(22(18)19)23-25-2/h3-6,8-10,12,16H,7,11,13-15H2,1-2H3/b23-20+
InChIKeyXPKDQVBSBLHREG-BSYVCWPDSA-N
MW335.45 g/mol
LogP4.36
Rot. Bonds6

About 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one

4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one (PubChem CID 134848094) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one.

Molecular Properties

Compound Name4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one
PubChem CID134848094
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one
SMILESCO/N=C1\CCCc2cccc(CC(C)C(=O)Cc3ccccc3)c21
InChIInChI=1S/C22H25NO2/c1-16(21(24)15-17-8-4-3-5-9-17)14-19-12-6-10-18-11-7-13-20(22(18)19)23-25-2/h3-6,8-10,12,16H,7,11,13-15H2,1-2H3/b23-20+
InChIKeyXPKDQVBSBLHREG-BSYVCWPDSA-N
XLogP4.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one?
The IUPAC name of 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one (CID 134848094) is 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one.
What is the SMILES notation for 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one?
The canonical SMILES for 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one is CO/N=C1\CCCc2cccc(CC(C)C(=O)Cc3ccccc3)c21.
What is the InChIKey of 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one?
The InChIKey is XPKDQVBSBLHREG-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H25NO2/c1-16(21(24)15-17-8-4-3-5-9-17)14-19-12-6-10-18-11-7-13-20(22(18)19)23-25-2/h3-6,8-10,12,16H,7,11,13-15H2,1-2H3/b23-20+.
What are the key properties of 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one?
4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8E)-8-methoxyimino-6,7-dihydro-5H-naphthalen-1-yl]-3-methyl-1-phenylbutan-2-one is sourced from PubChem (CID 134848094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).