3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H24ClNO6 — CID 170882573

About 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882573) has the molecular formula C29H24ClNO6 and a molecular weight of 517.97 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882573
• Molecular Formula: C29H24ClNO6
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.13
• IUPAC Name: 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: O=C(NC(Cc1ccc(COc2cccc(Cl)c2)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C29H24ClNO6/c30-18-6-5-7-19(14-18)35-16-21-13-12-20(37-21)15-27(28(32)33)31-29(34)36-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-14,26-27H,15-17H2,(H,31,34)(H,32,33)
• InChIKey: NLXVWTXDYHWDIW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 98.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882573) is 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

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

The canonical SMILES for 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(COc2cccc(Cl)c2)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21.

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

The InChIKey is NLXVWTXDYHWDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO6/c30-18-6-5-7-19(14-18)35-16-21-13-12-20(37-21)15-27(28(32)33)31-29(34)36-17-26-24-10-3-1-8-22(24)23-9-2-4-11-25(23)26/h1-14,26-27H,15-17H2,(H,31,34)(H,32,33).

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

3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 517.97 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).