4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

C27H26Cl2N2O4 — CID 70141068

About 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (PubChem CID 70141068) has the molecular formula C27H26Cl2N2O4 and a molecular weight of 513.42 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
• PubChem CID: 70141068
• Molecular Formula: C27H26Cl2N2O4
• Molecular Weight: 513.42 g/mol
• Exact Mass: 512.13
• IUPAC Name: 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
• SMILES: CC(C)(Cc1ccc(Cl)c(Cl)c1)NC[C@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
• InChI: InChI=1S/C27H26Cl2N2O4/c1-27(2,13-17-3-10-23(28)24(29)11-17)31-15-22(32)16-35-25-12-20(8-9-21(25)14-30)18-4-6-19(7-5-18)26(33)34/h3-12,22,31-32H,13,15-16H2,1-2H3,(H,33,34)/t22-/m0/s1
• InChIKey: MYYPXYHKPXEMSM-QFIPXVFZSA-N
• XLogP: 5.58
• TPSA: 102.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid (CID 70141068) is 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid.

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

The canonical SMILES for 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is CC(C)(Cc1ccc(Cl)c(Cl)c1)NC[C@H](O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N.

What is the InChIKey of 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid?

The InChIKey is MYYPXYHKPXEMSM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26Cl2N2O4/c1-27(2,13-17-3-10-23(28)24(29)11-17)31-15-22(32)16-35-25-12-20(8-9-21(25)14-30)18-4-6-19(7-5-18)26(33)34/h3-12,22,31-32H,13,15-16H2,1-2H3,(H,33,34)/t22-/m0/s1.

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

4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid has a molecular weight of 513.42 g/mol, XLogP of 5.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid is sourced from PubChem (CID 70141068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).