ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone

C28H22F2O5 — CID 71774691

IUPACethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccc(Oc2ccc(C(=O)c3ccccc3F)cc2)cc1)c1ccccc1F.OCCO
InChIInChI=1S/C26H16F2O3.C2H6O2/c27-23-7-3-1-5-21(23)25(29)17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)26(30)22-6-2-4-8-24(22)28;3-1-2-4/h1-16H;3-4H,1-2H2
InChIKeyXKXMLHUIUOFKHH-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.19
Rot. Bonds7

About ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone

ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone (PubChem CID 71774691) has the molecular formula C28H22F2O5 and a molecular weight of 476.48 g/mol. Its IUPAC name is ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Nameethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone
PubChem CID71774691
Molecular FormulaC28H22F2O5
Molecular Weight476.48 g/mol
Exact Mass476.14
IUPAC Nameethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccc(Oc2ccc(C(=O)c3ccccc3F)cc2)cc1)c1ccccc1F.OCCO
InChIInChI=1S/C26H16F2O3.C2H6O2/c27-23-7-3-1-5-21(23)25(29)17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)26(30)22-6-2-4-8-24(22)28;3-1-2-4/h1-16H;3-4H,1-2H2
InChIKeyXKXMLHUIUOFKHH-UHFFFAOYSA-N
XLogP5.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-fluorophenyl)-(4-hydroxyphenyl)methanone
CID 2783235
(2,4-difluorophenyl)-(4-phenoxyphenyl)methanone
CID 146007872
(4-bromo-2-fluorophenyl)-(4-phenoxyphenyl)methanone
CID 11501584
(2-fluorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 57261811
2-(4-benzoylphenoxy)-1-(2-fluorophenyl)ethanone
CID 7717893
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
[2-(2-fluorobenzoyl)phenyl]-(2-fluorophenyl)methanone
CID 130332183
(4-phenoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 163987169
2-[4-(4-fluorobenzoyl)phenoxy]-1-(2-fluorophenyl)ethanone
CID 2086964
N-[4-(2-fluorobenzoyl)phenyl]acetamide
CID 43337973
(3,4-diethoxyphenyl)-(2-fluorophenyl)methanone
CID 43337653
[4-(2-hydroxyethoxy)phenyl]-(2-hydroxyphenyl)methanone
CID 139738783

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone?
The IUPAC name of ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone (CID 71774691) is ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone.
What is the SMILES notation for ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone?
The canonical SMILES for ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone is O=C(c1ccc(Oc2ccc(C(=O)c3ccccc3F)cc2)cc1)c1ccccc1F.OCCO.
What is the InChIKey of ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone?
The InChIKey is XKXMLHUIUOFKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2O3.C2H6O2/c27-23-7-3-1-5-21(23)25(29)17-9-13-19(14-10-17)31-20-15-11-18(12-16-20)26(30)22-6-2-4-8-24(22)28;3-1-2-4/h1-16H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone?
ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone has a molecular weight of 476.48 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;[4-[4-(2-fluorobenzoyl)phenoxy]phenyl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 71774691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).