[4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate

C30H36ClNO5 — CID 69026873

About [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate

[4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate (PubChem CID 69026873) has the molecular formula C30H36ClNO5 and a molecular weight of 526.07 g/mol. Its IUPAC name is [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate
• PubChem CID: 69026873
• Molecular Formula: C30H36ClNO5
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.23
• IUPAC Name: [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate
• SMILES: Cc1ccc(CC(C)(C)NC[C@@H](O)COC(C)c2ccccc2-c2ccc(OC(=O)O)c(C)c2)cc1Cl
• InChI: InChI=1S/C30H36ClNO5/c1-19-10-11-22(15-27(19)31)16-30(4,5)32-17-24(33)18-36-21(3)25-8-6-7-9-26(25)23-12-13-28(20(2)14-23)37-29(34)35/h6-15,21,24,32-33H,16-18H2,1-5H3,(H,34,35)/t21?,24-/m1/s1
• InChIKey: FUYKJYWBNLDRGF-MQNHUJCZSA-N
• XLogP: 6.73
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate?

The IUPAC name of [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate (CID 69026873) is [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate.

What is the SMILES notation for [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate?

The canonical SMILES for [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate is Cc1ccc(CC(C)(C)NC[C@@H](O)COC(C)c2ccccc2-c2ccc(OC(=O)O)c(C)c2)cc1Cl.

What is the InChIKey of [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate?

The InChIKey is FUYKJYWBNLDRGF-MQNHUJCZSA-N. The full InChI is InChI=1S/C30H36ClNO5/c1-19-10-11-22(15-27(19)31)16-30(4,5)32-17-24(33)18-36-21(3)25-8-6-7-9-26(25)23-12-13-28(20(2)14-23)37-29(34)35/h6-15,21,24,32-33H,16-18H2,1-5H3,(H,34,35)/t21?,24-/m1/s1.

What are the key properties of [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate?

[4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate has a molecular weight of 526.07 g/mol, XLogP of 6.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate is sourced from PubChem (CID 69026873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).