3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride

C27H29ClFNO4 — CID 71730085

About 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride

3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride (PubChem CID 71730085) has the molecular formula C27H29ClFNO4 and a molecular weight of 485.98 g/mol. Its IUPAC name is 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride
• PubChem CID: 71730085
• Molecular Formula: C27H29ClFNO4
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.18
• IUPAC Name: 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride
• SMILES: COc1cc([C@@H](C)NC[C@H]2C[C@@H](c3cc(C)cc(C(=O)O)c3)c3ccccc3O2)ccc1F.Cl
• InChI: InChI=1S/C27H28FNO4.ClH/c1-16-10-19(12-20(11-16)27(30)31)23-14-21(33-25-7-5-4-6-22(23)25)15-29-17(2)18-8-9-24(28)26(13-18)32-3;/h4-13,17,21,23,29H,14-15H2,1-3H3,(H,30,31);1H/t17-,21-,23+;/m1./s1
• InChIKey: QJYVEBKCURNKCV-UEMZRLCASA-N
• XLogP: 5.90
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride?

The IUPAC name of 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride (CID 71730085) is 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride.

What is the SMILES notation for 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride?

The canonical SMILES for 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride is COc1cc([C@@H](C)NC[C@H]2C[C@@H](c3cc(C)cc(C(=O)O)c3)c3ccccc3O2)ccc1F.Cl.

What is the InChIKey of 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride?

The InChIKey is QJYVEBKCURNKCV-UEMZRLCASA-N. The full InChI is InChI=1S/C27H28FNO4.ClH/c1-16-10-19(12-20(11-16)27(30)31)23-14-21(33-25-7-5-4-6-22(23)25)15-29-17(2)18-8-9-24(28)26(13-18)32-3;/h4-13,17,21,23,29H,14-15H2,1-3H3,(H,30,31);1H/t17-,21-,23+;/m1./s1.

What are the key properties of 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride?

3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride has a molecular weight of 485.98 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4S)-2-[[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-5-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 71730085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).