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

C114H122N6O12 — CID 165064533

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

(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid (PubChem CID 165064533) has the molecular formula C114H122N6O12 and a molecular weight of 1768.26 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
• PubChem CID: 165064533
• Molecular Formula: C114H122N6O12
• Molecular Weight: 1768.26 g/mol
• Exact Mass: 1766.91
• IUPAC Name: (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid
• SMILES: CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cn(C)nc3c2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccnc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C
• InChI: InChI=1S/C31H33NO3.C30H32N2O3.C27H29NO3.C26H28N2O3/c1-20-9-10-24(15-16-31(5,19-33)22(3)34)17-26(20)12-11-25-7-6-8-28(21(25)2)27-13-14-29-30(18-27)35-23(4)32-29;1-20-8-9-22(14-15-30(3,19-33)29(34)35)16-24(20)11-10-23-6-5-7-27(21(23)2)25-12-13-26-18-32(4)31-28(26)17-25;1-19-9-10-21(13-14-27(3,18-29)26(30)31)16-23(19)12-11-22-6-4-8-25(20(22)2)24-7-5-15-28-17-24;1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h6-14,17-18,33H,15-16,19H2,1-5H3;5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b12-11+;11-10+;12-11+;10-9+/t31-;30-;27-;26-/m0000/s1
• InChIKey: RTBRDBFNZCYUMA-CEOJQBBFSA-N
• XLogP: 23.65
• TPSA: 292.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1768.26
LogP ≤ 5	23.65
H-Bond Donors ≤ 5	7
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 (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid?

The IUPAC name of (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid (CID 165064533) is (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid.

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

The canonical SMILES for (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid is CC(=O)[C@](C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc4nc(C)oc4c3)c2C)c1.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2ccc3cn(C)nc3c2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cccnc2)c1C.Cc1ccc(CC[C@@](C)(CO)C(=O)O)cc1/C=C/c1cccc(-c2cnccn2)c1C.

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

The InChIKey is RTBRDBFNZCYUMA-CEOJQBBFSA-N. The full InChI is InChI=1S/C31H33NO3.C30H32N2O3.C27H29NO3.C26H28N2O3/c1-20-9-10-24(15-16-31(5,19-33)22(3)34)17-26(20)12-11-25-7-6-8-28(21(25)2)27-13-14-29-30(18-27)35-23(4)32-29;1-20-8-9-22(14-15-30(3,19-33)29(34)35)16-24(20)11-10-23-6-5-7-27(21(23)2)25-12-13-26-18-32(4)31-28(26)17-25;1-19-9-10-21(13-14-27(3,18-29)26(30)31)16-23(19)12-11-22-6-4-8-25(20(22)2)24-7-5-15-28-17-24;1-18-7-8-20(11-12-26(3,17-29)25(30)31)15-22(18)10-9-21-5-4-6-23(19(21)2)24-16-27-13-14-28-24/h6-14,17-18,33H,15-16,19H2,1-5H3;5-13,16-18,33H,14-15,19H2,1-4H3,(H,34,35);4-12,15-17,29H,13-14,18H2,1-3H3,(H,30,31);4-10,13-16,29H,11-12,17H2,1-3H3,(H,30,31)/b12-11+;11-10+;12-11+;10-9+/t31-;30-;27-;26-/m0000/s1.

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

(3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid has a molecular weight of 1768.26 g/mol, XLogP of 23.65, 32 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)phenyl]ethenyl]phenyl]pentan-2-one;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-[2-methyl-3-(2-methylindazol-6-yl)phenyl]ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]butanoic acid;(2S)-2-(hydroxymethyl)-2-methyl-4-[4-methyl-3-[(E)-2-(2-methyl-3-pyridin-3-ylphenyl)ethenyl]phenyl]butanoic acid is sourced from PubChem (CID 165064533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).