[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate

C39H24F2O4 — CID 2837489

IUPAC[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(F)cc4)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C39H24F2O4/c40-29-17-9-25(10-18-29)37(42)44-31-21-13-27(14-22-31)39(35-7-3-1-5-33(35)34-6-2-4-8-36(34)39)28-15-23-32(24-16-28)45-38(43)26-11-19-30(41)20-12-26/h1-24H
InChIKeyWXJFUDIQCGDYFR-UHFFFAOYSA-N
MW594.61 g/mol
LogP8.77
Rot. Bonds6

About [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate

[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate (PubChem CID 2837489) has the molecular formula C39H24F2O4 and a molecular weight of 594.61 g/mol. Its IUPAC name is [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate
PubChem CID2837489
Molecular FormulaC39H24F2O4
Molecular Weight594.61 g/mol
Exact Mass594.16
IUPAC Name[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(F)cc4)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(F)cc1
InChIInChI=1S/C39H24F2O4/c40-29-17-9-25(10-18-29)37(42)44-31-21-13-27(14-22-31)39(35-7-3-1-5-33(35)34-6-2-4-8-36(34)39)28-15-23-32(24-16-28)45-38(43)26-11-19-30(41)20-12-26/h1-24H
InChIKeyWXJFUDIQCGDYFR-UHFFFAOYSA-N
XLogP8.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate (CID 2837489) is [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate is O=C(Oc1ccc(C2(c3ccc(OC(=O)c4ccc(F)cc4)cc3)c3ccccc3-c3ccccc32)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate?
The InChIKey is WXJFUDIQCGDYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F2O4/c40-29-17-9-25(10-18-29)37(42)44-31-21-13-27(14-22-31)39(35-7-3-1-5-33(35)34-6-2-4-8-36(34)39)28-15-23-32(24-16-28)45-38(43)26-11-19-30(41)20-12-26/h1-24H.
What are the key properties of [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate?
[4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate has a molecular weight of 594.61 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(4-fluorobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 2837489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).