4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid

C29H30F3NO7 — CID 160796958

About 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid

4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 160796958) has the molecular formula C29H30F3NO7 and a molecular weight of 561.55 g/mol. Its IUPAC name is 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 160796958
• Molecular Formula: C29H30F3NO7
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: COCc1cccc(C(O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H29NO5.C2HF3O2/c1-32-17-18-3-2-4-22(13-18)25(29)16-28-15-24-11-9-23-14-21(10-12-26(23)33-24)19-5-7-20(8-6-19)27(30)31;3-2(4,5)1(6)7/h2-8,10,12-14,24-25,28-29H,9,11,15-17H2,1H3,(H,30,31);(H,6,7)/t24-,25?;/m1./s1
• InChIKey: NKPQZPNIASHKMS-KDVKGMEDSA-N
• XLogP: 4.85
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 160796958) is 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid is COCc1cccc(C(O)CNC[C@H]2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is NKPQZPNIASHKMS-KDVKGMEDSA-N. The full InChI is InChI=1S/C27H29NO5.C2HF3O2/c1-32-17-18-3-2-4-22(13-18)25(29)16-28-15-24-11-9-23-14-21(10-12-26(23)33-24)19-5-7-20(8-6-19)27(30)31;3-2(4,5)1(6)7/h2-8,10,12-14,24-25,28-29H,9,11,15-17H2,1H3,(H,30,31);(H,6,7)/t24-,25?;/m1./s1.

What are the key properties of 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid?

4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 561.55 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160796958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).