(2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium

C19H22NO2Y- — CID 161325761

IUPAC(2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium
SMILESC=C(Nc1c[c-]c(C)cc1)[C@@](C)(O)COc1ccc(C)cc1.[Y]
InChIInChI=1S/C19H22NO2.Y/c1-14-5-9-17(10-6-14)20-16(3)19(4,21)13-22-18-11-7-15(2)8-12-18;/h5,7-12,20-21H,3,13H2,1-2,4H3;/q-1;/t19-;/m0./s1
InChIKeyQHQHPLNRFWQTES-FYZYNONXSA-N
MW385.30 g/mol
LogP3.86
Rot. Bonds6

About (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium

(2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium (PubChem CID 161325761) has the molecular formula C19H22NO2Y- and a molecular weight of 385.30 g/mol. Its IUPAC name is (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium.

Molecular Properties

Compound Name(2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium
PubChem CID161325761
Molecular FormulaC19H22NO2Y-
Molecular Weight385.30 g/mol
Exact Mass385.07
IUPAC Name(2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium
SMILESC=C(Nc1c[c-]c(C)cc1)[C@@](C)(O)COc1ccc(C)cc1.[Y]
InChIInChI=1S/C19H22NO2.Y/c1-14-5-9-17(10-6-14)20-16(3)19(4,21)13-22-18-11-7-15(2)8-12-18;/h5,7-12,20-21H,3,13H2,1-2,4H3;/q-1;/t19-;/m0./s1
InChIKeyQHQHPLNRFWQTES-FYZYNONXSA-N
XLogP3.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-N-(4-methylbenzene-5-id-1-yl)-3-(4-methylphenyl)propanamide;yttrium
CID 58930733
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
N-[4-(2-hydroxy-2-methylpropoxy)phenyl]acetamide
CID 60879910
1-[2,2-dimethyl-3-[4-(4-methylphenoxy)phenoxy]propoxy]-4-(4-methylphenoxy)benzene
CID 68643436
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
2-hydroxy-2-methyl-3-[4-(pentafluoro-λ6-sulfanyl)phenoxy]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 155532276
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium?
The IUPAC name of (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium (CID 161325761) is (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium.
What is the SMILES notation for (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium?
The canonical SMILES for (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium is C=C(Nc1c[c-]c(C)cc1)[C@@](C)(O)COc1ccc(C)cc1.[Y].
What is the InChIKey of (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium?
The InChIKey is QHQHPLNRFWQTES-FYZYNONXSA-N. The full InChI is InChI=1S/C19H22NO2.Y/c1-14-5-9-17(10-6-14)20-16(3)19(4,21)13-22-18-11-7-15(2)8-12-18;/h5,7-12,20-21H,3,13H2,1-2,4H3;/q-1;/t19-;/m0./s1.
What are the key properties of (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium?
(2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium has a molecular weight of 385.30 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[(4-methylbenzene-5-id-1-yl)amino]-1-(4-methylphenoxy)but-3-en-2-ol;yttrium is sourced from PubChem (CID 161325761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).