(E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide

C29H42N2O7S — CID 143570933

IUPAC(E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide
SMILESCNCCC(N)=O.CO.Cc1cc(O)cc(OC2CC(O)CC(CO)S2)c1Cc1ccc(/C=C/CC=O)cc1
InChIInChI=1S/C24H28O5S.C4H10N2O.CH4O/c1-16-10-19(27)13-23(29-24-14-20(28)12-21(15-26)30-24)22(16)11-18-7-5-17(6-8-18)4-2-3-9-25;1-6-3-2-4(5)7;1-2/h2,4-10,13,20-21,24,26-28H,3,11-12,14-15H2,1H3;6H,2-3H2,1H3,(H2,5,7);2H,1H3/b4-2+;;
InChIKeyMXMNZJKBOBIHHX-IKXJGISXSA-N
MW562.73 g/mol
LogP2.54
Rot. Bonds11

About (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide

(E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide (PubChem CID 143570933) has the molecular formula C29H42N2O7S and a molecular weight of 562.73 g/mol. Its IUPAC name is (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide.

Molecular Properties

Compound Name(E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide
PubChem CID143570933
Molecular FormulaC29H42N2O7S
Molecular Weight562.73 g/mol
Exact Mass562.27
IUPAC Name(E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide
SMILESCNCCC(N)=O.CO.Cc1cc(O)cc(OC2CC(O)CC(CO)S2)c1Cc1ccc(/C=C/CC=O)cc1
InChIInChI=1S/C24H28O5S.C4H10N2O.CH4O/c1-16-10-19(27)13-23(29-24-14-20(28)12-21(15-26)30-24)22(16)11-18-7-5-17(6-8-18)4-2-3-9-25;1-6-3-2-4(5)7;1-2/h2,4-10,13,20-21,24,26-28H,3,11-12,14-15H2,1H3;6H,2-3H2,1H3,(H2,5,7);2H,1H3/b4-2+;;
InChIKeyMXMNZJKBOBIHHX-IKXJGISXSA-N
XLogP2.54
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 52.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide with MolForge

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Related Compounds

(E)-4-[4-[[2-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-4-hydroxy-6-methylphenyl]methyl]phenyl]-N-(1-hydroxy-2-methylpropan-2-yl)but-3-enamide
CID 143570919
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl]acetamide
CID 68956435
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
(E)-3-[4-[4-(methylamino)but-1-enyl]phenyl]prop-2-enal
CID 170496048
4-(4-oxobut-1-enyl)benzaldehyde
CID 170481464
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
(E)-N-(1-hydroxy-2-methylpropan-2-yl)-4-[4-[[5-propan-2-yl-3-[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enamide
CID 23652324
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
3-(2-amino-4-hydroxy-6-methylphenyl)propanamide
CID 142306659
2-methyl-4-(4-oxobut-1-enyl)benzaldehyde
CID 170481780
4-[4-(aminomethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170495473

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide?
The IUPAC name of (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide (CID 143570933) is (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide.
What is the SMILES notation for (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide?
The canonical SMILES for (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide is CNCCC(N)=O.CO.Cc1cc(O)cc(OC2CC(O)CC(CO)S2)c1Cc1ccc(/C=C/CC=O)cc1.
What is the InChIKey of (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide?
The InChIKey is MXMNZJKBOBIHHX-IKXJGISXSA-N. The full InChI is InChI=1S/C24H28O5S.C4H10N2O.CH4O/c1-16-10-19(27)13-23(29-24-14-20(28)12-21(15-26)30-24)22(16)11-18-7-5-17(6-8-18)4-2-3-9-25;1-6-3-2-4(5)7;1-2/h2,4-10,13,20-21,24,26-28H,3,11-12,14-15H2,1H3;6H,2-3H2,1H3,(H2,5,7);2H,1H3/b4-2+;;.
What are the key properties of (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide?
(E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide has a molecular weight of 562.73 g/mol, XLogP of 2.54, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[[4-hydroxy-2-[4-hydroxy-6-(hydroxymethyl)thian-2-yl]oxy-6-methylphenyl]methyl]phenyl]but-3-enal;methanol;3-(methylamino)propanamide is sourced from PubChem (CID 143570933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).