5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid

C31H30FNO3 — CID 71731896

About 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid

5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid (PubChem CID 71731896) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
• PubChem CID: 71731896
• Molecular Formula: C31H30FNO3
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.22
• IUPAC Name: 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
• SMILES: Cc1ccc([C@@H]2C[C@H](CCN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)cc1C(=O)O
• InChI: InChI=1S/C31H30FNO3/c1-19-11-12-21(17-27(19)31(34)35)28-18-22(36-30-10-6-5-9-26(28)30)15-16-33-20(2)23-13-14-29(32)25-8-4-3-7-24(23)25/h3-14,17,20,22,28,33H,15-16,18H2,1-2H3,(H,34,35)/t20-,22+,28+/m1/s1
• InChIKey: VJLQNOBZFJRTOT-KZGFNGFISA-N
• XLogP: 7.01
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid (CID 71731896) is 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid.

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

The canonical SMILES for 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid is Cc1ccc([C@@H]2C[C@H](CCN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)cc1C(=O)O.

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

The InChIKey is VJLQNOBZFJRTOT-KZGFNGFISA-N. The full InChI is InChI=1S/C31H30FNO3/c1-19-11-12-21(17-27(19)31(34)35)28-18-22(36-30-10-6-5-9-26(28)30)15-16-33-20(2)23-13-14-29(32)25-8-4-3-7-24(23)25/h3-14,17,20,22,28,33H,15-16,18H2,1-2H3,(H,34,35)/t20-,22+,28+/m1/s1.

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

5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid has a molecular weight of 483.58 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid is sourced from PubChem (CID 71731896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).