[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate

C33H29F3O4 — CID 58309030

IUPAC[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(CC)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H29F3O4/c1-4-22-6-10-24(11-7-22)30(37)39-28-18-14-26(15-19-28)32(3,33(34,35)36)27-16-20-29(21-17-27)40-31(38)25-12-8-23(5-2)9-13-25/h6-21H,4-5H2,1-3H3
InChIKeySKCFDJMPRNSZBL-UHFFFAOYSA-N
MW546.59 g/mol
LogP8.12
Rot. Bonds8

About [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate

[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate (PubChem CID 58309030) has the molecular formula C33H29F3O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
PubChem CID58309030
Molecular FormulaC33H29F3O4
Molecular Weight546.59 g/mol
Exact Mass546.20
IUPAC Name[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(CC)cc4)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H29F3O4/c1-4-22-6-10-24(11-7-22)30(37)39-28-18-14-26(15-19-28)32(3,33(34,35)36)27-16-20-29(21-17-27)40-31(38)25-12-8-23(5-2)9-13-25/h6-21H,4-5H2,1-3H3
InChIKeySKCFDJMPRNSZBL-UHFFFAOYSA-N
XLogP8.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate with MolForge

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Related Compounds

[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(4-prop-2-enoylphenyl) 4-ethylbenzoate
CID 123505415
[4-[2-[4-(4-hexylbenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-hexylbenzoate
CID 20688225
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
CID 71671873

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate?
The IUPAC name of [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate (CID 58309030) is [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate.
What is the SMILES notation for [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate?
The canonical SMILES for [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(C(C)(c3ccc(OC(=O)c4ccc(CC)cc4)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate?
The InChIKey is SKCFDJMPRNSZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3O4/c1-4-22-6-10-24(11-7-22)30(37)39-28-18-14-26(15-19-28)32(3,33(34,35)36)27-16-20-29(21-17-27)40-31(38)25-12-8-23(5-2)9-13-25/h6-21H,4-5H2,1-3H3.
What are the key properties of [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate?
[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate has a molecular weight of 546.59 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate is sourced from PubChem (CID 58309030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).