4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid

C28H30N2O5 — CID 70143777

About 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid (PubChem CID 70143777) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
• PubChem CID: 70143777
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
• SMILES: COc1cccc(CC(C)(C)NC[C@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)c1
• InChI: InChI=1S/C28H30N2O5/c1-28(2,15-19-5-4-6-25(13-19)34-3)30-17-24(31)18-35-26-14-22(11-12-23(26)16-29)20-7-9-21(10-8-20)27(32)33/h4-14,24,30-31H,15,17-18H2,1-3H3,(H,32,33)/t24-/m0/s1
• InChIKey: QQZYBPNDPLGEOP-DEOSSOPVSA-N
• XLogP: 4.28
• TPSA: 111.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?

The IUPAC name of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid (CID 70143777) is 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?

The canonical SMILES for 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid is COc1cccc(CC(C)(C)NC[C@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)c1.

What is the InChIKey of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?

The InChIKey is QQZYBPNDPLGEOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(2,15-19-5-4-6-25(13-19)34-3)30-17-24(31)18-35-26-14-22(11-12-23(26)16-29)20-7-9-21(10-8-20)27(32)33/h4-14,24,30-31H,15,17-18H2,1-3H3,(H,32,33)/t24-/m0/s1.

What are the key properties of 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?

4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid is sourced from PubChem (CID 70143777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).