3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H21ClF3NO5 — CID 170882247

About 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882247) has the molecular formula C29H21ClF3NO5 and a molecular weight of 555.94 g/mol. Its IUPAC name is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882247
• Molecular Formula: C29H21ClF3NO5
• Molecular Weight: 555.94 g/mol
• Exact Mass: 555.11
• IUPAC Name: 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(NC(Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H21ClF3NO5/c30-24-11-9-16(29(31,32)33)13-22(24)26-12-10-17(39-26)14-25(27(35)36)34-28(37)38-15-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-13,23,25H,14-15H2,(H,34,37)(H,35,36)
• InChIKey: NJKAJTXCCUQXOY-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.94
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882247) is 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is NJKAJTXCCUQXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3NO5/c30-24-11-9-16(29(31,32)33)13-22(24)26-12-10-17(39-26)14-25(27(35)36)34-28(37)38-15-23-20-7-3-1-5-18(20)19-6-2-4-8-21(19)23/h1-13,23,25H,14-15H2,(H,34,37)(H,35,36).

What are the key properties of 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 555.94 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).