3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C28H27BrCl2FNO6 — CID 175541799

About 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175541799) has the molecular formula C28H27BrCl2FNO6 and a molecular weight of 643.33 g/mol. Its IUPAC name is 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 175541799
• Molecular Formula: C28H27BrCl2FNO6
• Molecular Weight: 643.33 g/mol
• Exact Mass: 641.04
• IUPAC Name: 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(F)cc2)c(Cl)c1)C(=O)O
• InChI: InChI=1S/C28H27BrCl2FNO6/c1-28(2,3)39-27(36)33-23(26(34)35)12-17-10-21(30)25(22(31)11-17)38-15-18-13-19(29)6-9-24(18)37-14-16-4-7-20(32)8-5-16/h4-11,13,23H,12,14-15H2,1-3H3,(H,33,36)(H,34,35)
• InChIKey: PCBXCYPZCJWXFE-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.33
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175541799) is 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(F)cc2)c(Cl)c1)C(=O)O.

What is the InChIKey of 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is PCBXCYPZCJWXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrCl2FNO6/c1-28(2,3)39-27(36)33-23(26(34)35)12-17-10-21(30)25(22(31)11-17)38-15-18-13-19(29)6-9-24(18)37-14-16-4-7-20(32)8-5-16/h4-11,13,23H,12,14-15H2,1-3H3,(H,33,36)(H,34,35).

What are the key properties of 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 643.33 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175541799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).