4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

C30H35NO5 — CID 20627876

About 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 20627876) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
• PubChem CID: 20627876
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
• SMILES: Cc1ccc(C(C)C)c(OCC(O)CNCC2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)c1
• InChI: InChI=1S/C30H35NO5/c1-19(2)27-12-4-20(3)14-29(27)35-18-25(32)16-31-17-26-11-9-24-15-23(10-13-28(24)36-26)21-5-7-22(8-6-21)30(33)34/h4-8,10,12-15,19,25-26,31-32H,9,11,16-18H2,1-3H3,(H,33,34)
• InChIKey: JZLUVQWSSDSUCK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

The IUPAC name of 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 20627876) is 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

What is the SMILES notation for 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

The canonical SMILES for 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is Cc1ccc(C(C)C)c(OCC(O)CNCC2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)c1.

What is the InChIKey of 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

The InChIKey is JZLUVQWSSDSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-19(2)27-12-4-20(3)14-29(27)35-18-25(32)16-31-17-26-11-9-24-15-23(10-13-28(24)36-26)21-5-7-22(8-6-21)30(33)34/h4-8,10,12-15,19,25-26,31-32H,9,11,16-18H2,1-3H3,(H,33,34).

What are the key properties of 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 489.61 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 20627876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).