(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide

C26H32INO5 — CID 170243733

IUPAC(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide
SMILESC/C=C(/C)C(=O)NC[C@H]1[C@@H](Cc2ccc(I)cc2)CO[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H32INO5/c1-6-16(2)26(29)28-14-21-19(11-17-7-9-20(27)10-8-17)15-33-24(21)18-12-22(30-3)25(32-5)23(13-18)31-4/h6-10,12-13,19,21,24H,11,14-15H2,1-5H3,(H,28,29)/b16-6-/t19-,21-,24+/m0/s1
InChIKeyKSCLUTQGHZQANE-QWZWBICLSA-N
MW565.45 g/mol
LogP4.95
Rot. Bonds9

About (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide

(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide (PubChem CID 170243733) has the molecular formula C26H32INO5 and a molecular weight of 565.45 g/mol. Its IUPAC name is (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide
PubChem CID170243733
Molecular FormulaC26H32INO5
Molecular Weight565.45 g/mol
Exact Mass565.13
IUPAC Name(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide
SMILESC/C=C(/C)C(=O)NC[C@H]1[C@@H](Cc2ccc(I)cc2)CO[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C26H32INO5/c1-6-16(2)26(29)28-14-21-19(11-17-7-9-20(27)10-8-17)15-33-24(21)18-12-22(30-3)25(32-5)23(13-18)31-4/h6-10,12-13,19,21,24H,11,14-15H2,1-5H3,(H,28,29)/b16-6-/t19-,21-,24+/m0/s1
InChIKeyKSCLUTQGHZQANE-QWZWBICLSA-N
XLogP4.95
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide with MolForge

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Related Compounds

(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide
CID 170243761
[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
CID 118606462
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
CID 118609980
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
CID 118610081
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11497321
(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530
1-(4-iodophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 3547094
[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 72743737
[(3R,4R,5S)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10025797

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide?
The IUPAC name of (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide (CID 170243733) is (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide?
The canonical SMILES for (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide is C/C=C(/C)C(=O)NC[C@H]1[C@@H](Cc2ccc(I)cc2)CO[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide?
The InChIKey is KSCLUTQGHZQANE-QWZWBICLSA-N. The full InChI is InChI=1S/C26H32INO5/c1-6-16(2)26(29)28-14-21-19(11-17-7-9-20(27)10-8-17)15-33-24(21)18-12-22(30-3)25(32-5)23(13-18)31-4/h6-10,12-13,19,21,24H,11,14-15H2,1-5H3,(H,28,29)/b16-6-/t19-,21-,24+/m0/s1.
What are the key properties of (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide?
(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide has a molecular weight of 565.45 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide is sourced from PubChem (CID 170243733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).