methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate

C31H24F3NO4 — CID 135353932

IUPACmethyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2c(CNC(=O)OCC3c4ccccc4-c4ccccc43)cccc2C(F)(F)F)c1
InChIInChI=1S/C31H24F3NO4/c1-38-29(36)20-9-6-8-19(16-20)28-21(10-7-15-27(28)31(32,33)34)17-35-30(37)39-18-26-24-13-4-2-11-22(24)23-12-3-5-14-25(23)26/h2-16,26H,17-18H2,1H3,(H,35,37)
InChIKeyWDXJQGYIDOOPNF-UHFFFAOYSA-N
MW531.53 g/mol
LogP7.20
Rot. Bonds6

About methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate

methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate (PubChem CID 135353932) has the molecular formula C31H24F3NO4 and a molecular weight of 531.53 g/mol. Its IUPAC name is methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate
PubChem CID135353932
Molecular FormulaC31H24F3NO4
Molecular Weight531.53 g/mol
Exact Mass531.17
IUPAC Namemethyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2c(CNC(=O)OCC3c4ccccc4-c4ccccc43)cccc2C(F)(F)F)c1
InChIInChI=1S/C31H24F3NO4/c1-38-29(36)20-9-6-8-19(16-20)28-21(10-7-15-27(28)31(32,33)34)17-35-30(37)39-18-26-24-13-4-2-11-22(24)23-12-3-5-14-25(23)26/h2-16,26H,17-18H2,1H3,(H,35,37)
InChIKeyWDXJQGYIDOOPNF-UHFFFAOYSA-N
XLogP7.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.53
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate (CID 135353932) is methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cccc(-c2c(CNC(=O)OCC3c4ccccc4-c4ccccc43)cccc2C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate?
The InChIKey is WDXJQGYIDOOPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO4/c1-38-29(36)20-9-6-8-19(16-20)28-21(10-7-15-27(28)31(32,33)34)17-35-30(37)39-18-26-24-13-4-2-11-22(24)23-12-3-5-14-25(23)26/h2-16,26H,17-18H2,1H3,(H,35,37).
What are the key properties of methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate?
methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate has a molecular weight of 531.53 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 135353932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).