2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol

C38H47NO5 — CID 157058753

About 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol

2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol (PubChem CID 157058753) has the molecular formula C38H47NO5 and a molecular weight of 597.80 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol.

Molecular Properties

• Compound Name: 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol
• PubChem CID: 157058753
• Molecular Formula: C38H47NO5
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.35
• IUPAC Name: 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol
• SMILES: CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C.OCc1ccc2c(c1)C(c1ccccc1)CC(O)O2
• InChI: InChI=1S/C22H31NO2.C16H16O3/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;17-10-11-6-7-15-14(8-11)13(9-16(18)19-15)12-4-2-1-3-5-12/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;1-8,13,16-18H,9-10H2
• InChIKey: ABBLMZGGCGSSSK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 93.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.80
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol?

The IUPAC name of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol (CID 157058753) is 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol.

What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol?

The canonical SMILES for 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol is CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C.OCc1ccc2c(c1)C(c1ccccc1)CC(O)O2.

What is the InChIKey of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol?

The InChIKey is ABBLMZGGCGSSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2.C16H16O3/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25;17-10-11-6-7-15-14(8-11)13(9-16(18)19-15)12-4-2-1-3-5-12/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3;1-8,13,16-18H,9-10H2.

What are the key properties of 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol?

2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol has a molecular weight of 597.80 g/mol, XLogP of 6.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol;6-(hydroxymethyl)-4-phenyl-3,4-dihydro-2H-chromen-2-ol is sourced from PubChem (CID 157058753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).