(1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol

C19H21NO4 — CID 102400026

IUPAC(1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol
SMILESC=C[C@@H](O)/C(=N\O[C@H](CO)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO4/c1-3-17(22)19(15-9-11-16(23-2)12-10-15)20-24-18(13-21)14-7-5-4-6-8-14/h3-12,17-18,21-22H,1,13H2,2H3/b20-19-/t17-,18-/m1/s1
InChIKeyQZWLSGFLJRGCMC-CIZKTZFGSA-N
MW327.38 g/mol
LogP2.70
Rot. Bonds8

About (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol

(1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol (PubChem CID 102400026) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol.

Molecular Properties

Compound Name(1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol
PubChem CID102400026
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol
SMILESC=C[C@@H](O)/C(=N\O[C@H](CO)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H21NO4/c1-3-17(22)19(15-9-11-16(23-2)12-10-15)20-24-18(13-21)14-7-5-4-6-8-14/h3-12,17-18,21-22H,1,13H2,2H3/b20-19-/t17-,18-/m1/s1
InChIKeyQZWLSGFLJRGCMC-CIZKTZFGSA-N
XLogP2.70
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (1Z)-N-[(1S)-2-hydroxy-1-phenylethoxy]-4-methoxybenzenecarboximidate
CID 134883015
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
1-methoxy-4-[(1R)-1-phenylprop-2-enyl]benzene
CID 102287060
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401
(2R)-2-methoxy-2-phenylethanol
CID 6950345
(4S,8S)-8-[(4-methoxyphenyl)methoxy]-8-phenyloct-1-en-4-ol
CID 162393497
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
(2R,3R)-3-[(4-methoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropane-1,2-diol
CID 11823617
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
1-methoxy-4-[2-[2-(4-methoxyphenyl)-1-phenylethoxy]-2-phenylethyl]benzene
CID 22357970
2-benzhydrylimino-1-(4-methoxyphenyl)ethanone
CID 139818833
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566

Frequently Asked Questions

What is the IUPAC name of (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol?
The IUPAC name of (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol (CID 102400026) is (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol.
What is the SMILES notation for (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol?
The canonical SMILES for (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol is C=C[C@@H](O)/C(=N\O[C@H](CO)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol?
The InChIKey is QZWLSGFLJRGCMC-CIZKTZFGSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-17(22)19(15-9-11-16(23-2)12-10-15)20-24-18(13-21)14-7-5-4-6-8-14/h3-12,17-18,21-22H,1,13H2,2H3/b20-19-/t17-,18-/m1/s1.
What are the key properties of (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol?
(1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol has a molecular weight of 327.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2R)-1-[(1S)-2-hydroxy-1-phenylethoxy]imino-1-(4-methoxyphenyl)but-3-en-2-ol is sourced from PubChem (CID 102400026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).