(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one

C116H126N6O10 — CID 167535327

About (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one

(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one (PubChem CID 167535327) has the molecular formula C116H126N6O10 and a molecular weight of 1764.32 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one.

Molecular Properties

• Compound Name: (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one
• PubChem CID: 167535327
• Molecular Formula: C116H126N6O10
• Molecular Weight: 1764.32 g/mol
• Exact Mass: 1762.95
• IUPAC Name: (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one
• SMILES: CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4cn(C)nc4c3)c2C)c1.CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccnc3)c2C)c1.CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cnccn3)c2C)c1.Cc1nc2ccc(-c3cccc(/C=C/c4cc(CC[C@@](C)(CO)C(=O)O)ccc4C)c3C)cc2o1
• InChI: InChI=1S/C31H34N2O2.C30H31NO4.C28H31NO2.C27H30N2O2/c1-21-9-10-24(15-16-31(4,20-34)23(3)35)17-26(21)12-11-25-7-6-8-29(22(25)2)27-13-14-28-19-33(5)32-30(28)18-27;1-19-8-9-22(14-15-30(4,18-32)29(33)34)16-24(19)11-10-23-6-5-7-26(20(23)2)25-12-13-27-28(17-25)35-21(3)31-27;1-20-10-11-23(14-15-28(4,19-30)22(3)31)17-25(20)13-12-24-7-5-9-27(21(24)2)26-8-6-16-29-18-26;1-19-8-9-22(12-13-27(4,18-30)21(3)31)16-24(19)11-10-23-6-5-7-25(20(23)2)26-17-28-14-15-29-26/h6-14,17-19,34H,15-16,20H2,1-5H3;5-13,16-17,32H,14-15,18H2,1-4H3,(H,33,34);5-13,16-18,30H,14-15,19H2,1-4H3;5-11,14-17,30H,12-13,18H2,1-4H3/b12-11+;11-10+;13-12+;11-10+/t31-;30-;28-;27-/m0000/s1
• InChIKey: AMIJFQDROZYFJX-WXMXGCDLSA-N
• XLogP: 24.66
• TPSA: 251.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1764.32
LogP ≤ 5	24.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one?

The IUPAC name of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one (CID 167535327) is (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one.

What is the SMILES notation for (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one?

The canonical SMILES for (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one is CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4cn(C)nc4c3)c2C)c1.CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccnc3)c2C)c1.CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cnccn3)c2C)c1.Cc1nc2ccc(-c3cccc(/C=C/c4cc(CC[C@@](C)(CO)C(=O)O)ccc4C)c3C)cc2o1.

What is the InChIKey of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one?

The InChIKey is AMIJFQDROZYFJX-WXMXGCDLSA-N. The full InChI is InChI=1S/C31H34N2O2.C30H31NO4.C28H31NO2.C27H30N2O2/c1-21-9-10-24(15-16-31(4,20-34)23(3)35)17-26(21)12-11-25-7-6-8-29(22(25)2)27-13-14-28-19-33(5)32-30(28)18-27;1-19-8-9-22(14-15-30(4,18-32)29(33)34)16-24(19)11-10-23-6-5-7-26(20(23)2)25-12-13-27-28(17-25)35-21(3)31-27;1-20-10-11-23(14-15-28(4,19-30)22(3)31)17-25(20)13-12-24-7-5-9-27(21(24)2)26-8-6-16-29-18-26;1-19-8-9-22(12-13-27(4,18-30)21(3)31)16-24(19)11-10-23-6-5-7-25(20(23)2)26-17-28-14-15-29-26/h6-14,17-19,34H,15-16,20H2,1-5H3;5-13,16-17,32H,14-15,18H2,1-4H3,(H,33,34);5-13,16-18,30H,14-15,19H2,1-4H3;5-11,14-17,30H,12-13,18H2,1-4H3/b12-11+;11-10+;13-12+;11-10+/t31-;30-;28-;27-/m0000/s1.

What are the key properties of (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one?

(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one has a molecular weight of 1764.32 g/mol, XLogP of 24.66, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]pentan-2-one;(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]pentan-2-one is sourced from PubChem (CID 167535327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).