(E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine

C29H35NO2 — CID 15967158

IUPAC(E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine
SMILESCC1(C)CCC[C@]2(C)C(=C/C=N/OCc3ccc(Oc4ccccc4)cc3)[C@H]3CC[C@@H]2[C@H]31
InChIInChI=1S/C29H35NO2/c1-28(2)17-7-18-29(3)25(24-14-15-26(29)27(24)28)16-19-30-31-20-21-10-12-23(13-11-21)32-22-8-5-4-6-9-22/h4-6,8-13,16,19,24,26-27H,7,14-15,17-18,20H2,1-3H3/b25-16?,30-19+/t24-,26-,27+,29-/m1/s1
InChIKeyNEAQUKGAVXLOEW-JAXYVAMUSA-N
MW429.60 g/mol
LogP7.78
Rot. Bonds6

About (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine

(E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine (PubChem CID 15967158) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine.

Molecular Properties

Compound Name(E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine
PubChem CID15967158
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine
SMILESCC1(C)CCC[C@]2(C)C(=C/C=N/OCc3ccc(Oc4ccccc4)cc3)[C@H]3CC[C@@H]2[C@H]31
InChIInChI=1S/C29H35NO2/c1-28(2)17-7-18-29(3)25(24-14-15-26(29)27(24)28)16-19-30-31-20-21-10-12-23(13-11-21)32-22-8-5-4-6-9-22/h4-6,8-13,16,19,24,26-27H,7,14-15,17-18,20H2,1-3H3/b25-16?,30-19+/t24-,26-,27+,29-/m1/s1
InChIKeyNEAQUKGAVXLOEW-JAXYVAMUSA-N
XLogP7.78
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 57.78
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'}

Analyze (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine with MolForge

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Related Compounds

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CID 15978835
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
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2-phenylmethoxyiminoacetaldehyde
CID 56611193
(E)-1-(4-methoxyphenyl)-N-phenylmethoxymethanimine
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1-methoxy-4-phenoxybenzene;2-methylpiperidine
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N-[[4-[(benzylideneamino)oxymethyl]phenyl]methoxy]-1-phenylmethanimine
CID 2457580
4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
CID 86606475
(9R,10S,13S)-17-ethylidene-10,13-dimethyl-9-phenylmethoxy-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91367680
3-phenyl-N-phenylmethoxyprop-2-en-1-imine
CID 75740750
1-[(Z)-pent-3-enyl]-4-phenoxybenzene
CID 83939005
(2E)-1-cyclohexyl-2-phenylmethoxyiminoethanone
CID 15882424
(1R,5S)-1-methyl-2-(4-phenoxyphenyl)-2-azabicyclo[3.1.0]hexane
CID 11448484

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine?
The IUPAC name of (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine (CID 15967158) is (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine.
What is the SMILES notation for (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine?
The canonical SMILES for (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine is CC1(C)CCC[C@]2(C)C(=C/C=N/OCc3ccc(Oc4ccccc4)cc3)[C@H]3CC[C@@H]2[C@H]31.
What is the InChIKey of (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine?
The InChIKey is NEAQUKGAVXLOEW-JAXYVAMUSA-N. The full InChI is InChI=1S/C29H35NO2/c1-28(2)17-7-18-29(3)25(24-14-15-26(29)27(24)28)16-19-30-31-20-21-10-12-23(13-11-21)32-22-8-5-4-6-9-22/h4-6,8-13,16,19,24,26-27H,7,14-15,17-18,20H2,1-3H3/b25-16?,30-19+/t24-,26-,27+,29-/m1/s1.
What are the key properties of (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine?
(E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine has a molecular weight of 429.60 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-phenoxyphenyl)methoxy]-2-[(1R,2R,7S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanylidene]ethanimine is sourced from PubChem (CID 15967158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).