2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

C29H27ClFNO3 — CID 138677327

About 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride

2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (PubChem CID 138677327) has the molecular formula C29H27ClFNO3 and a molecular weight of 491.99 g/mol. Its IUPAC name is 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
• PubChem CID: 138677327
• Molecular Formula: C29H27ClFNO3
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.17
• IUPAC Name: 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
• SMILES: CC(NC[C@H]1C[C@@H](c2ccc(C(=O)O)c(F)c2)c2ccccc2O1)c1cccc2ccccc12.Cl
• InChI: InChI=1S/C29H26FNO3.ClH/c1-18(22-11-6-8-19-7-2-3-9-23(19)22)31-17-21-16-26(24-10-4-5-12-28(24)34-21)20-13-14-25(29(32)33)27(30)15-20;/h2-15,18,21,26,31H,16-17H2,1H3,(H,32,33);1H/t18?,21-,26+;/m1./s1
• InChIKey: GXXFHNHCAZPPOZ-ONDSQEHPSA-N
• XLogP: 6.73
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The IUPAC name of 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride (CID 138677327) is 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride.

What is the SMILES notation for 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The canonical SMILES for 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is CC(NC[C@H]1C[C@@H](c2ccc(C(=O)O)c(F)c2)c2ccccc2O1)c1cccc2ccccc12.Cl.

What is the InChIKey of 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

The InChIKey is GXXFHNHCAZPPOZ-ONDSQEHPSA-N. The full InChI is InChI=1S/C29H26FNO3.ClH/c1-18(22-11-6-8-19-7-2-3-9-23(19)22)31-17-21-16-26(24-10-4-5-12-28(24)34-21)20-13-14-25(29(32)33)27(30)15-20;/h2-15,18,21,26,31H,16-17H2,1H3,(H,32,33);1H/t18?,21-,26+;/m1./s1.

What are the key properties of 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride?

2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride has a molecular weight of 491.99 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 138677327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).