[3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C46H34F6N2O6 — CID 15511980

IUPAC[3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)Oc1cc(C)c(-n2c3ccccc3c3cc(C)cc(OC(=O)[C@@](OC)(c4ccccc4)C(F)(F)F)c32)c2c1[nH]c1ccccc12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H34F6N2O6/c1-26-23-32-30-19-12-14-22-34(30)54(40(32)36(24-26)60-42(56)44(58-4,46(50,51)52)29-17-9-6-10-18-29)39-27(2)25-35(38-37(39)31-20-11-13-21-33(31)53-38)59-41(55)43(57-3,45(47,48)49)28-15-7-5-8-16-28/h5-25,53H,1-4H3/t43-,44-/m0/s1
InChIKeyUXCKAKZXHCEQMB-CXNSMIOJSA-N
MW824.77 g/mol
LogP11.05
Rot. Bonds9

About [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 15511980) has the molecular formula C46H34F6N2O6 and a molecular weight of 824.77 g/mol. Its IUPAC name is [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID15511980
Molecular FormulaC46H34F6N2O6
Molecular Weight824.77 g/mol
Exact Mass824.23
IUPAC Name[3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)Oc1cc(C)c(-n2c3ccccc3c3cc(C)cc(OC(=O)[C@@](OC)(c4ccccc4)C(F)(F)F)c32)c2c1[nH]c1ccccc12)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C46H34F6N2O6/c1-26-23-32-30-19-12-14-22-34(30)54(40(32)36(24-26)60-42(56)44(58-4,46(50,51)52)29-17-9-6-10-18-29)39-27(2)25-35(38-37(39)31-20-11-13-21-33(31)53-38)59-41(55)43(57-3,45(47,48)49)28-15-7-5-8-16-28/h5-25,53H,1-4H3/t43-,44-/m0/s1
InChIKeyUXCKAKZXHCEQMB-CXNSMIOJSA-N
XLogP11.05
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.77
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 15511980) is [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)Oc1cc(C)c(-n2c3ccccc3c3cc(C)cc(OC(=O)[C@@](OC)(c4ccccc4)C(F)(F)F)c32)c2c1[nH]c1ccccc12)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is UXCKAKZXHCEQMB-CXNSMIOJSA-N. The full InChI is InChI=1S/C46H34F6N2O6/c1-26-23-32-30-19-12-14-22-34(30)54(40(32)36(24-26)60-42(56)44(58-4,46(50,51)52)29-17-9-6-10-18-29)39-27(2)25-35(38-37(39)31-20-11-13-21-33(31)53-38)59-41(55)43(57-3,45(47,48)49)28-15-7-5-8-16-28/h5-25,53H,1-4H3/t43-,44-/m0/s1.
What are the key properties of [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 824.77 g/mol, XLogP of 11.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-9-[3-methyl-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-9H-carbazol-4-yl]carbazol-1-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 15511980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).