(NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine

C23H27F2NO2 — CID 59065256

IUPAC(NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine
SMILESCOc1cc(F)c(/C=N/O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27F2NO2/c1-13-9-16-17(23(4,5)8-7-22(16,2)3)10-14(13)20-19(28-6)11-18(24)15(12-26-27)21(20)25/h9-12,27H,7-8H2,1-6H3/b26-12+
InChIKeyJZILKRQEULGRJR-RPPGKUMJSA-N
MW387.47 g/mol
LogP6.11
Rot. Bonds3

About (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine

(NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine (PubChem CID 59065256) has the molecular formula C23H27F2NO2 and a molecular weight of 387.47 g/mol. Its IUPAC name is (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine
PubChem CID59065256
Molecular FormulaC23H27F2NO2
Molecular Weight387.47 g/mol
Exact Mass387.20
IUPAC Name(NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine
SMILESCOc1cc(F)c(/C=N/O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27F2NO2/c1-13-9-16-17(23(4,5)8-7-22(16,2)3)10-14(13)20-19(28-6)11-18(24)15(12-26-27)21(20)25/h9-12,27H,7-8H2,1-6H3/b26-12+
InChIKeyJZILKRQEULGRJR-RPPGKUMJSA-N
XLogP6.11
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine (CID 59065256) is (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine is COc1cc(F)c(/C=N/O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine?
The InChIKey is JZILKRQEULGRJR-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H27F2NO2/c1-13-9-16-17(23(4,5)8-7-22(16,2)3)10-14(13)20-19(28-6)11-18(24)15(12-26-27)21(20)25/h9-12,27H,7-8H2,1-6H3/b26-12+.
What are the key properties of (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine?
(NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine has a molecular weight of 387.47 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2,6-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 59065256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).