1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone

C25H31NO3 — CID 58995225

IUPAC1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OC/C(=N\O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1C
InChIInChI=1S/C25H31NO3/c1-16-13-19(8-9-20(16)17(2)27)29-15-23(26-28)18-7-10-21-22(14-18)25(5,6)12-11-24(21,3)4/h7-10,13-14,28H,11-12,15H2,1-6H3/b26-23+
InChIKeyINYWOWXDUCMQQD-WNAAXNPUSA-N
MW393.53 g/mol
LogP5.80
Rot. Bonds5

About 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone

1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone (PubChem CID 58995225) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone
PubChem CID58995225
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OC/C(=N\O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1C
InChIInChI=1S/C25H31NO3/c1-16-13-19(8-9-20(16)17(2)27)29-15-23(26-28)18-7-10-21-22(14-18)25(5,6)12-11-24(21,3)4/h7-10,13-14,28H,11-12,15H2,1-6H3/b26-23+
InChIKeyINYWOWXDUCMQQD-WNAAXNPUSA-N
XLogP5.80
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone (CID 58995225) is 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone is CC(=O)c1ccc(OC/C(=N\O)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1C.
What is the InChIKey of 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone?
The InChIKey is INYWOWXDUCMQQD-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H31NO3/c1-16-13-19(8-9-20(16)17(2)27)29-15-23(26-28)18-7-10-21-22(14-18)25(5,6)12-11-24(21,3)4/h7-10,13-14,28H,11-12,15H2,1-6H3/b26-23+.
What are the key properties of 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone?
1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]-2-methylphenyl]ethanone is sourced from PubChem (CID 58995225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).