1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone

C40H27FO5S — CID 58958787

IUPAC1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(C(=O)c5ccc(C(=O)c6ccc(F)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H27FO5S/c1-26(42)27-8-14-33(15-9-27)45-35-18-22-37(23-19-35)47-38-24-20-36(21-25-38)46-34-16-10-31(11-17-34)40(44)29-4-2-28(3-5-29)39(43)30-6-12-32(41)13-7-30/h2-25H,1H3
InChIKeyXLMBWLGAOSOAPK-UHFFFAOYSA-N
MW638.72 g/mol
LogP10.23
Rot. Bonds11

About 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone

1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone (PubChem CID 58958787) has the molecular formula C40H27FO5S and a molecular weight of 638.72 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone
PubChem CID58958787
Molecular FormulaC40H27FO5S
Molecular Weight638.72 g/mol
Exact Mass638.16
IUPAC Name1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(C(=O)c5ccc(C(=O)c6ccc(F)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H27FO5S/c1-26(42)27-8-14-33(15-9-27)45-35-18-22-37(23-19-35)47-38-24-20-36(21-25-38)46-34-16-10-31(11-17-34)40(44)29-4-2-28(3-5-29)39(43)30-6-12-32(41)13-7-30/h2-25H,1H3
InChIKeyXLMBWLGAOSOAPK-UHFFFAOYSA-N
XLogP10.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone (CID 58958787) is 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone is CC(=O)c1ccc(Oc2ccc(Sc3ccc(Oc4ccc(C(=O)c5ccc(C(=O)c6ccc(F)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone?
The InChIKey is XLMBWLGAOSOAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27FO5S/c1-26(42)27-8-14-33(15-9-27)45-35-18-22-37(23-19-35)47-38-24-20-36(21-25-38)46-34-16-10-31(11-17-34)40(44)29-4-2-28(3-5-29)39(43)30-6-12-32(41)13-7-30/h2-25H,1H3.
What are the key properties of 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone?
1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone has a molecular weight of 638.72 g/mol, XLogP of 10.23, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone is sourced from PubChem (CID 58958787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).