(1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one

C21H21NO2 — CID 101371481

IUPAC(1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one
SMILESCC(C)(C)c1ccc(CO/N=C2/C(=O)C=Cc3ccccc32)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)17-11-8-15(9-12-17)14-24-22-20-18-7-5-4-6-16(18)10-13-19(20)23/h4-13H,14H2,1-3H3/b22-20+
InChIKeyDPVBZUOOUWUSAO-LSDHQDQOSA-N
MW319.40 g/mol
LogP4.50
Rot. Bonds3

About (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one

(1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one (PubChem CID 101371481) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one.

Molecular Properties

Compound Name(1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one
PubChem CID101371481
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one
SMILESCC(C)(C)c1ccc(CO/N=C2/C(=O)C=Cc3ccccc32)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)17-11-8-15(9-12-17)14-24-22-20-18-7-5-4-6-16(18)10-13-19(20)23/h4-13H,14H2,1-3H3/b22-20+
InChIKeyDPVBZUOOUWUSAO-LSDHQDQOSA-N
XLogP4.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Phenyl-1H-2,3-benzoxazin-1-one
CID 262685
4-[3-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 44275156
4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 9863934
4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 9886137
4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
4-[[(E)-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10137005
4-{(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[(E)-propoxyimino]-methyl}-benzoic acid
CID 10294841
4-[(Z)-N-methoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10523774
4-[Hydroxyimino-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)]benzoic acid
CID 11793226
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709
4-[[(Z)-Methoxyimino]-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10499086
4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10598286

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one?
The IUPAC name of (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one (CID 101371481) is (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one.
What is the SMILES notation for (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one?
The canonical SMILES for (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one is CC(C)(C)c1ccc(CO/N=C2/C(=O)C=Cc3ccccc32)cc1.
What is the InChIKey of (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one?
The InChIKey is DPVBZUOOUWUSAO-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H21NO2/c1-21(2,3)17-11-8-15(9-12-17)14-24-22-20-18-7-5-4-6-16(18)10-13-19(20)23/h4-13H,14H2,1-3H3/b22-20+.
What are the key properties of (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one?
(1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one is sourced from PubChem (CID 101371481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).