[(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate

C34H29F3O2 — CID 88516573

IUPAC[(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)O[C@@H](c3c4ccccc4cc4ccccc34)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H29F3O2/c1-2-3-4-9-23-14-16-24(17-15-23)25-18-20-26(21-19-25)33(38)39-32(34(35,36)37)31-29-12-7-5-10-27(29)22-28-11-6-8-13-30(28)31/h5-8,10-22,32H,2-4,9H2,1H3/t32-/m0/s1
InChIKeyMVUUBEPRCBPGRK-YTTGMZPUSA-N
MW526.60 g/mol
LogP9.85
Rot. Bonds8

About [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate

[(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate (PubChem CID 88516573) has the molecular formula C34H29F3O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate
PubChem CID88516573
Molecular FormulaC34H29F3O2
Molecular Weight526.60 g/mol
Exact Mass526.21
IUPAC Name[(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)O[C@@H](c3c4ccccc4cc4ccccc34)C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H29F3O2/c1-2-3-4-9-23-14-16-24(17-15-23)25-18-20-26(21-19-25)33(38)39-32(34(35,36)37)31-29-12-7-5-10-27(29)22-28-11-6-8-13-30(28)31/h5-8,10-22,32H,2-4,9H2,1H3/t32-/m0/s1
InChIKeyMVUUBEPRCBPGRK-YTTGMZPUSA-N
XLogP9.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate?
The IUPAC name of [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate (CID 88516573) is [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate.
What is the SMILES notation for [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate?
The canonical SMILES for [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)O[C@@H](c3c4ccccc4cc4ccccc34)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate?
The InChIKey is MVUUBEPRCBPGRK-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H29F3O2/c1-2-3-4-9-23-14-16-24(17-15-23)25-18-20-26(21-19-25)33(38)39-32(34(35,36)37)31-29-12-7-5-10-27(29)22-28-11-6-8-13-30(28)31/h5-8,10-22,32H,2-4,9H2,1H3/t32-/m0/s1.
What are the key properties of [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate?
[(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate has a molecular weight of 526.60 g/mol, XLogP of 9.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-anthracen-9-yl-2,2,2-trifluoroethyl] 4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 88516573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).