benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate

C42H28F6O6 — CID 139183443

About benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate

benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate (PubChem CID 139183443) has the molecular formula C42H28F6O6 and a molecular weight of 742.67 g/mol. Its IUPAC name is benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate.

Molecular Properties

• Compound Name: benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate
• PubChem CID: 139183443
• Molecular Formula: C42H28F6O6
• Molecular Weight: 742.67 g/mol
• Exact Mass: 742.18
• IUPAC Name: benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate
• SMILES: O=C(OCc1ccccc1)O[C@@]1(c2ccc(C(F)(F)F)cc2)c2cc3ccccc3cc2[C@@]1(OC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C42H28F6O6/c43-41(44,45)33-19-15-31(16-20-33)39(53-37(49)51-25-27-9-3-1-4-10-27)35-23-29-13-7-8-14-30(29)24-36(35)40(39,32-17-21-34(22-18-32)42(46,47)48)54-38(50)52-26-28-11-5-2-6-12-28/h1-24H,25-26H2/t39-,40-/m0/s1
• InChIKey: BOYLTNLZLSEMQH-ZAQUEYBZSA-N
• XLogP: 11.09
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.67
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate?

The IUPAC name of benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate (CID 139183443) is benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate.

What is the SMILES notation for benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate?

The canonical SMILES for benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate is O=C(OCc1ccccc1)O[C@@]1(c2ccc(C(F)(F)F)cc2)c2cc3ccccc3cc2[C@@]1(OC(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate?

The InChIKey is BOYLTNLZLSEMQH-ZAQUEYBZSA-N. The full InChI is InChI=1S/C42H28F6O6/c43-41(44,45)33-19-15-31(16-20-33)39(53-37(49)51-25-27-9-3-1-4-10-27)35-23-29-13-7-8-14-30(29)24-36(35)40(39,32-17-21-34(22-18-32)42(46,47)48)54-38(50)52-26-28-11-5-2-6-12-28/h1-24H,25-26H2/t39-,40-/m0/s1.

What are the key properties of benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate?

benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate has a molecular weight of 742.67 g/mol, XLogP of 11.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(1S,2S)-2-phenylmethoxycarbonyloxy-1,2-bis[4-(trifluoromethyl)phenyl]cyclobuta[b]naphthalen-1-yl] carbonate is sourced from PubChem (CID 139183443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).