[4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate

C35H24F2O6 — CID 54145585

IUPAC[4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C35H24F2O6/c1-22(38)42-32-17-11-27(25-9-15-29(37)16-10-25)20-31(32)35(40)43-33-18-12-26(24-7-13-28(36)14-8-24)19-30(33)34(39)41-21-23-5-3-2-4-6-23/h2-20H,21H2,1H3
InChIKeyOEDNLHQSPLANNF-UHFFFAOYSA-N
MW578.57 g/mol
LogP7.80
Rot. Bonds8

About [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate

[4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate (PubChem CID 54145585) has the molecular formula C35H24F2O6 and a molecular weight of 578.57 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate
PubChem CID54145585
Molecular FormulaC35H24F2O6
Molecular Weight578.57 g/mol
Exact Mass578.15
IUPAC Name[4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C35H24F2O6/c1-22(38)42-32-17-11-27(25-9-15-29(37)16-10-25)20-31(32)35(40)43-33-18-12-26(24-7-13-28(36)14-8-24)19-30(33)34(39)41-21-23-5-3-2-4-6-23/h2-20H,21H2,1H3
InChIKeyOEDNLHQSPLANNF-UHFFFAOYSA-N
XLogP7.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.57
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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LY 292728
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3-[3-[3-[2-Ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-9-oxoxanthen-4-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate?
The IUPAC name of [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate (CID 54145585) is [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate.
What is the SMILES notation for [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate?
The canonical SMILES for [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)OCc1ccccc1.
What is the InChIKey of [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate?
The InChIKey is OEDNLHQSPLANNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2O6/c1-22(38)42-32-17-11-27(25-9-15-29(37)16-10-25)20-31(32)35(40)43-33-18-12-26(24-7-13-28(36)14-8-24)19-30(33)34(39)41-21-23-5-3-2-4-6-23/h2-20H,21H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate?
[4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate has a molecular weight of 578.57 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-phenylmethoxycarbonylphenyl] 2-acetyloxy-5-(4-fluorophenyl)benzoate is sourced from PubChem (CID 54145585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).