(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol

C21H27NO3 — CID 145494424

IUPAC(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
SMILESCOc1ccc(NC(CCO)/C(C)=C/COCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-17(13-15-25-16-18-6-4-3-5-7-18)21(12-14-23)22-19-8-10-20(24-2)11-9-19/h3-11,13,21-23H,12,14-16H2,1-2H3/b17-13+
InChIKeyLPHMNSGAZBGWMV-GHRIWEEISA-N
MW341.45 g/mol
LogP4.02
Rot. Bonds10

About (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol

(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol (PubChem CID 145494424) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
PubChem CID145494424
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol
SMILESCOc1ccc(NC(CCO)/C(C)=C/COCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-17(13-15-25-16-18-6-4-3-5-7-18)21(12-14-23)22-19-8-10-20(24-2)11-9-19/h3-11,13,21-23H,12,14-16H2,1-2H3/b17-13+
InChIKeyLPHMNSGAZBGWMV-GHRIWEEISA-N
XLogP4.02
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(4-methoxyanilino)-2,4-dimethyl-6-phenylmethoxyhex-4-en-1-ol
CID 69233656
(E,3S,4S,5R)-5-methoxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyloct-6-ene-1,3-diol
CID 10860702
(E,2R,3R)-2,4-dimethyl-6-phenylmethoxyhex-4-ene-1,3-diol
CID 71540760
[(E)-3-methylpent-2-enoxy]methylbenzene
CID 12622244
methyl (Z,3R)-3-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]-2-methylidene-8-phenylmethoxyoct-6-enoate
CID 132580515
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
(1Z,3S,6E)-1-iodo-8-[(4-methoxyphenyl)methoxy]-2,6-dimethylocta-1,6-dien-3-ol
CID 102467318
2-[(E)-4-methyl-6-phenylmethoxyhex-4-enyl]propane-1,3-diol
CID 101336587
4-methoxy-N-[(E)-2-phenylmethoxyethylideneamino]benzamide
CID 135151082
[(2S,4R,5S)-5-hydroxy-8-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-3-oxooct-6-en-2-yl] benzoate
CID 66937908
3-bromobut-2-enoxymethylbenzene
CID 85427694
(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one
CID 102385284

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol?
The IUPAC name of (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol (CID 145494424) is (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol.
What is the SMILES notation for (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol?
The canonical SMILES for (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol is COc1ccc(NC(CCO)/C(C)=C/COCc2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol?
The InChIKey is LPHMNSGAZBGWMV-GHRIWEEISA-N. The full InChI is InChI=1S/C21H27NO3/c1-17(13-15-25-16-18-6-4-3-5-7-18)21(12-14-23)22-19-8-10-20(24-2)11-9-19/h3-11,13,21-23H,12,14-16H2,1-2H3/b17-13+.
What are the key properties of (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol?
(E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol has a molecular weight of 341.45 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyanilino)-4-methyl-6-phenylmethoxyhex-4-en-1-ol is sourced from PubChem (CID 145494424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).