[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate

C30H20F6O4 — CID 158568545

IUPAC[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H20F6O4/c1-19-7-9-21(10-8-19)27(38)40-25-17-13-23(14-18-25)28(29(31,32)33,30(34,35)36)22-11-15-24(16-12-22)39-26(37)20-5-3-2-4-6-20/h2-18H,1H3
InChIKeyHRUFDCPNDZWILM-UHFFFAOYSA-N
MW558.47 g/mol
LogP7.84
Rot. Bonds6

About [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate

[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate (PubChem CID 158568545) has the molecular formula C30H20F6O4 and a molecular weight of 558.47 g/mol. Its IUPAC name is [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
PubChem CID158568545
Molecular FormulaC30H20F6O4
Molecular Weight558.47 g/mol
Exact Mass558.13
IUPAC Name[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H20F6O4/c1-19-7-9-21(10-8-19)27(38)40-25-17-13-23(14-18-25)28(29(31,32)33,30(34,35)36)22-11-15-24(16-12-22)39-26(37)20-5-3-2-4-6-20/h2-18H,1H3
InChIKeyHRUFDCPNDZWILM-UHFFFAOYSA-N
XLogP7.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate with MolForge

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Related Compounds

formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
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CID 20745872
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-methylbenzene
CID 143291553
[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenyl] 4-formylbenzoate
CID 88952563
phenyl 4-tert-butylbenzoate
CID 733785
phenyl 4-[(4-methylphenoxy)methoxy]benzoate
CID 21306270

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate (CID 158568545) is [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(c3ccc(OC(=O)c4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate?
The InChIKey is HRUFDCPNDZWILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6O4/c1-19-7-9-21(10-8-19)27(38)40-25-17-13-23(14-18-25)28(29(31,32)33,30(34,35)36)22-11-15-24(16-12-22)39-26(37)20-5-3-2-4-6-20/h2-18H,1H3.
What are the key properties of [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate?
[4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate has a molecular weight of 558.47 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-benzoyloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 158568545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).