4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid

C32H31NO4 — CID 10480853

About 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid

4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid (PubChem CID 10480853) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
• PubChem CID: 10480853
• Molecular Formula: C32H31NO4
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.23
• IUPAC Name: 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid
• SMILES: C[C@@H](NC(=O)c1cc(Oc2ccc3c(c2)CCC3)ccc1CCCC(=O)O)c1cccc2ccccc12
• InChI: InChI=1S/C32H31NO4/c1-21(28-13-5-9-23-7-2-3-12-29(23)28)33-32(36)30-20-27(18-16-24(30)10-6-14-31(34)35)37-26-17-15-22-8-4-11-25(22)19-26/h2-3,5,7,9,12-13,15-21H,4,6,8,10-11,14H2,1H3,(H,33,36)(H,34,35)/t21-/m1/s1
• InChIKey: GFACKSRBUQBSSB-OAQYLSRUSA-N
• XLogP: 7.02
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

The IUPAC name of 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid (CID 10480853) is 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

The canonical SMILES for 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid is C[C@@H](NC(=O)c1cc(Oc2ccc3c(c2)CCC3)ccc1CCCC(=O)O)c1cccc2ccccc12.

What is the InChIKey of 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

The InChIKey is GFACKSRBUQBSSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31NO4/c1-21(28-13-5-9-23-7-2-3-12-29(23)28)33-32(36)30-20-27(18-16-24(30)10-6-14-31(34)35)37-26-17-15-22-8-4-11-25(22)19-26/h2-3,5,7,9,12-13,15-21H,4,6,8,10-11,14H2,1H3,(H,33,36)(H,34,35)/t21-/m1/s1.

What are the key properties of 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid?

4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid has a molecular weight of 493.60 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,3-dihydro-1H-inden-5-yloxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]butanoic acid is sourced from PubChem (CID 10480853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).