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

C30H32F3NO3 — CID 59065257

IUPAC(NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine
SMILESCc1cc2c(cc1-c1cc(COc3ccc(/C=N/O)cc3)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H32F3NO3/c1-19-14-25-26(29(4,5)13-12-28(25,2)3)16-23(19)24-15-21(8-11-27(24)37-30(31,32)33)18-36-22-9-6-20(7-10-22)17-34-35/h6-11,14-17,35H,12-13,18H2,1-5H3/b34-17+
InChIKeyCIZJGTLKKMJFPI-KVAAJVFYSA-N
MW511.58 g/mol
LogP8.30
Rot. Bonds6

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

(NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine (PubChem CID 59065257) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine
PubChem CID59065257
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name(NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine
SMILESCc1cc2c(cc1-c1cc(COc3ccc(/C=N/O)cc3)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H32F3NO3/c1-19-14-25-26(29(4,5)13-12-28(25,2)3)16-23(19)24-15-21(8-11-27(24)37-30(31,32)33)18-36-22-9-6-20(7-10-22)17-34-35/h6-11,14-17,35H,12-13,18H2,1-5H3/b34-17+
InChIKeyCIZJGTLKKMJFPI-KVAAJVFYSA-N
XLogP8.30
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 58.30
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine (CID 59065257) is (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine is Cc1cc2c(cc1-c1cc(COc3ccc(/C=N/O)cc3)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C.
What is the InChIKey of (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine?
The InChIKey is CIZJGTLKKMJFPI-KVAAJVFYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c1-19-14-25-26(29(4,5)13-12-28(25,2)3)16-23(19)24-15-21(8-11-27(24)37-30(31,32)33)18-36-22-9-6-20(7-10-22)17-34-35/h6-11,14-17,35H,12-13,18H2,1-5H3/b34-17+.
What are the key properties of (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine?
(NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine has a molecular weight of 511.58 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 59065257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).