methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate

C33H35NO4 — CID 138677292

About methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate

methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate (PubChem CID 138677292) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate
• PubChem CID: 138677292
• Molecular Formula: C33H35NO4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.26
• IUPAC Name: methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate
• SMILES: COC(=O)C(C)(C)Oc1cccc([C@@H]2C[C@H](CNC(C)c3cccc4ccccc34)Oc3ccccc32)c1
• InChI: InChI=1S/C33H35NO4/c1-22(27-17-10-12-23-11-5-6-15-28(23)27)34-21-26-20-30(29-16-7-8-18-31(29)37-26)24-13-9-14-25(19-24)38-33(2,3)32(35)36-4/h5-19,22,26,30,34H,20-21H2,1-4H3/t22?,26-,30+/m1/s1
• InChIKey: YUWIDXQCKKGKJV-DVCSDVLYSA-N
• XLogP: 6.80
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate?

The IUPAC name of methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate (CID 138677292) is methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate.

What is the SMILES notation for methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate?

The canonical SMILES for methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate is COC(=O)C(C)(C)Oc1cccc([C@@H]2C[C@H](CNC(C)c3cccc4ccccc34)Oc3ccccc32)c1.

What is the InChIKey of methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate?

The InChIKey is YUWIDXQCKKGKJV-DVCSDVLYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-22(27-17-10-12-23-11-5-6-15-28(23)27)34-21-26-20-30(29-16-7-8-18-31(29)37-26)24-13-9-14-25(19-24)38-33(2,3)32(35)36-4/h5-19,22,26,30,34H,20-21H2,1-4H3/t22?,26-,30+/m1/s1.

What are the key properties of methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate?

methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate has a molecular weight of 509.65 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate is sourced from PubChem (CID 138677292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).